REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1hp0_1_B DATA FIRST_RESID 0 DATA SEQUENCE SXAKNVVLDH DGNLDDFVAM VLLASNTEKV RLIGALCTDA DCFVENGFNV DATA SEQUENCE TGKIMCLMHN NMNLPLFPIG KSAATAVNPF PKEWRCLAKN MDDMPILNIP DATA SEQUENCE ENVELWDKIK AENEKYEGQQ LLADLVMNSE EKVTICVTGP LSNVAWCIDK DATA SEQUENCE YGEKFTSKVE ECVIMGGAVD VRGNVFLPST DGTAEWNIYW DPASAKTVFG DATA SEQUENCE CPGLRRIMFS LDSTNTVPVR SPYVQRFGEQ TNFLLSILVG TMWAMCTHXX DATA SEQUENCE XXXDGDGYYA WDALTAAYVV DQKVANVDPV PIDVVVDKQP NEGATVRTDA DATA SEQUENCE ENYPLTFVAR NPEAEFFLDM LLRSARAC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.596 174.600 -0.006 0.000 1.055 0 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 0 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 K N 1.369 121.758 120.400 -0.018 0.000 2.123 3 K HA 0.599 4.921 4.320 0.003 0.000 0.259 3 K C -0.620 175.963 176.600 -0.027 0.000 0.960 3 K CA -0.924 55.349 56.287 -0.022 0.000 0.872 3 K CB 1.008 33.493 32.500 -0.025 0.000 1.079 3 K HN 0.511 nan 8.250 nan 0.000 0.440 4 N N 1.154 119.837 118.700 -0.029 0.000 2.458 4 N HA 0.115 4.856 4.740 0.003 0.000 0.258 4 N C -0.846 174.637 175.510 -0.045 0.000 1.219 4 N CA -0.088 52.940 53.050 -0.037 0.000 0.902 4 N CB 0.966 39.433 38.487 -0.034 0.000 1.076 4 N HN 0.363 nan 8.380 nan 0.000 0.455 5 V N 1.738 121.613 119.914 -0.064 0.000 2.851 5 V HA 0.365 4.486 4.120 0.003 0.000 0.307 5 V C -0.425 175.604 176.094 -0.108 0.000 1.129 5 V CA -0.822 61.435 62.300 -0.071 0.000 0.932 5 V CB 2.476 34.257 31.823 -0.069 0.000 1.024 5 V HN 0.275 nan 8.190 nan 0.000 0.426 6 V N 4.956 124.821 119.914 -0.081 0.000 2.540 6 V HA 0.512 4.634 4.120 0.003 0.000 0.302 6 V C -0.681 175.376 176.094 -0.062 0.000 1.035 6 V CA -0.645 61.600 62.300 -0.093 0.000 0.873 6 V CB 1.851 33.650 31.823 -0.040 0.000 0.992 6 V HN 0.675 nan 8.190 nan 0.000 0.428 7 L N 4.296 125.472 121.223 -0.077 0.000 2.264 7 L HA 0.608 4.950 4.340 0.003 0.000 0.289 7 L C -0.333 176.563 176.870 0.043 0.000 1.044 7 L CA 0.280 55.116 54.840 -0.008 0.000 0.807 7 L CB 1.200 43.256 42.059 -0.005 0.000 1.192 7 L HN 0.653 nan 8.230 nan 0.000 0.425 8 D N 3.856 124.278 120.400 0.036 0.000 2.485 8 D HA 0.268 4.910 4.640 0.003 0.000 0.229 8 D C -0.654 175.647 176.300 0.002 0.000 1.101 8 D CA -0.089 53.909 54.000 -0.002 0.000 0.906 8 D CB 0.174 40.979 40.800 0.009 0.000 1.019 8 D HN 0.779 nan 8.370 nan 0.000 0.516 9 H N -0.285 118.732 119.070 -0.087 0.000 2.869 9 H HA 0.607 5.165 4.556 0.003 0.000 0.342 9 H C -0.557 174.652 175.328 -0.198 0.000 1.250 9 H CA -0.824 55.133 56.048 -0.151 0.000 1.217 9 H CB 1.135 30.780 29.762 -0.196 0.000 1.917 9 H HN -0.014 nan 8.280 nan 0.000 0.586 10 D N -0.812 119.501 120.400 -0.145 0.000 2.720 10 D HA 0.162 4.803 4.640 0.003 0.000 0.285 10 D C 0.960 177.150 176.300 -0.184 0.000 1.359 10 D CA -0.088 53.745 54.000 -0.278 0.000 0.818 10 D CB -0.319 40.215 40.800 -0.443 0.000 1.108 10 D HN 1.176 nan 8.370 nan 0.000 0.474 11 G N 0.849 109.685 108.800 0.060 0.000 2.258 11 G HA2 -0.355 3.607 3.960 0.003 0.000 0.274 11 G HA3 -0.355 3.607 3.960 0.003 0.000 0.274 11 G C 0.202 174.897 174.900 -0.342 0.000 1.021 11 G CA 0.400 45.303 45.100 -0.329 0.000 0.798 11 G HN 0.565 nan 8.290 nan 0.000 0.507 12 N N -0.991 117.510 118.700 -0.332 0.000 2.476 12 N HA 0.443 5.185 4.740 0.003 0.000 0.287 12 N C 2.090 177.586 175.510 -0.024 0.000 1.262 12 N CA -0.336 52.654 53.050 -0.100 0.000 0.980 12 N CB 0.533 38.962 38.487 -0.095 0.000 1.163 12 N HN 0.032 nan 8.380 nan 0.000 0.592 13 L N 0.108 121.441 121.223 0.183 0.000 2.046 13 L HA -0.195 4.147 4.340 0.003 0.000 0.208 13 L C 1.874 178.877 176.870 0.221 0.000 1.077 13 L CA 1.229 56.228 54.840 0.266 0.000 0.747 13 L CB -0.569 41.676 42.059 0.310 0.000 0.896 13 L HN 0.640 nan 8.230 nan 0.000 0.432 14 D N -0.613 119.960 120.400 0.289 0.000 2.224 14 D HA -0.190 4.452 4.640 0.003 0.000 0.205 14 D C 1.380 177.719 176.300 0.066 0.000 0.965 14 D CA 1.145 55.330 54.000 0.308 0.000 0.852 14 D CB -0.475 40.621 40.800 0.493 0.000 0.947 14 D HN 0.334 nan 8.370 nan 0.000 0.494 15 D N -0.055 120.279 120.400 -0.109 0.000 2.123 15 D HA -0.120 4.522 4.640 0.003 0.000 0.196 15 D C 1.664 177.705 176.300 -0.432 0.000 0.992 15 D CA 1.071 54.873 54.000 -0.330 0.000 0.833 15 D CB -0.410 40.049 40.800 -0.567 0.000 0.954 15 D HN 0.274 nan 8.370 nan 0.000 0.455 16 F N -0.079 119.761 119.950 -0.183 0.000 2.325 16 F HA -0.075 4.453 4.527 0.003 0.000 0.299 16 F C 2.232 177.904 175.800 -0.212 0.000 1.090 16 F CA 0.063 57.928 58.000 -0.225 0.000 1.392 16 F CB -0.050 38.838 39.000 -0.186 0.000 1.053 16 F HN -0.123 nan 8.300 nan 0.000 0.521 17 V N -0.070 119.803 119.914 -0.069 0.000 2.453 17 V HA -0.259 3.862 4.120 0.003 0.000 0.247 17 V C 2.529 178.555 176.094 -0.114 0.000 1.048 17 V CA 1.687 63.854 62.300 -0.222 0.000 1.049 17 V CB -1.047 30.501 31.823 -0.458 0.000 0.672 17 V HN 0.345 nan 8.190 nan 0.000 0.457 18 A N -0.269 122.518 122.820 -0.055 0.000 1.902 18 A HA -0.273 4.049 4.320 0.003 0.000 0.217 18 A C 2.287 179.840 177.584 -0.052 0.000 1.181 18 A CA 2.316 54.335 52.037 -0.029 0.000 0.623 18 A CB -0.531 18.452 19.000 -0.028 0.000 0.818 18 A HN 0.525 nan 8.150 nan 0.000 0.443 19 M N -0.191 119.361 119.600 -0.079 0.000 2.108 19 M HA -0.136 4.346 4.480 0.003 0.000 0.261 19 M C 1.845 178.128 176.300 -0.028 0.000 1.066 19 M CA 2.058 57.325 55.300 -0.055 0.000 1.107 19 M CB -0.231 32.348 32.600 -0.035 0.000 1.356 19 M HN 0.198 nan 8.290 nan 0.000 0.406 20 V N 0.914 120.803 119.914 -0.041 0.000 2.358 20 V HA -0.281 3.841 4.120 0.003 0.000 0.246 20 V C 2.431 178.498 176.094 -0.045 0.000 1.047 20 V CA 1.615 63.886 62.300 -0.049 0.000 1.035 20 V CB -0.723 31.044 31.823 -0.093 0.000 0.658 20 V HN 0.543 nan 8.190 nan 0.000 0.452 21 L N -0.831 120.364 121.223 -0.048 0.000 2.012 21 L HA -0.217 4.125 4.340 0.003 0.000 0.210 21 L C 2.405 179.262 176.870 -0.021 0.000 1.073 21 L CA 1.712 56.535 54.840 -0.029 0.000 0.748 21 L CB -0.349 41.714 42.059 0.006 0.000 0.891 21 L HN 0.318 nan 8.230 nan 0.000 0.431 22 L N -0.827 120.382 121.223 -0.023 0.000 1.976 22 L HA -0.209 4.133 4.340 0.003 0.000 0.209 22 L C 2.832 179.686 176.870 -0.026 0.000 1.071 22 L CA 1.385 56.207 54.840 -0.030 0.000 0.746 22 L CB -0.784 41.246 42.059 -0.049 0.000 0.890 22 L HN 0.235 nan 8.230 nan 0.000 0.432 23 A N 0.059 122.870 122.820 -0.015 0.000 1.933 23 A HA -0.222 4.100 4.320 0.003 0.000 0.218 23 A C 2.488 180.084 177.584 0.021 0.000 1.175 23 A CA 2.055 54.105 52.037 0.021 0.000 0.628 23 A CB -0.743 18.302 19.000 0.076 0.000 0.814 23 A HN 0.553 nan 8.150 nan 0.000 0.444 24 S N -0.166 115.534 115.700 0.001 0.000 2.453 24 S HA -0.033 4.438 4.470 0.003 0.000 0.231 24 S C 0.771 175.364 174.600 -0.013 0.000 1.005 24 S CA 0.609 58.805 58.200 -0.007 0.000 0.949 24 S CB -0.418 62.764 63.200 -0.029 0.000 0.774 24 S HN 0.524 nan 8.310 nan 0.000 0.510 25 N N 2.744 121.436 118.700 -0.015 0.000 3.322 25 N HA 0.123 4.865 4.740 0.003 0.000 0.290 25 N C 0.716 176.222 175.510 -0.007 0.000 1.297 25 N CA 0.573 53.613 53.050 -0.016 0.000 1.167 25 N CB 0.907 39.383 38.487 -0.019 0.000 1.434 25 N HN 0.647 nan 8.380 nan 0.000 0.526 26 T N -2.681 111.874 114.554 0.002 0.000 2.929 26 T HA -0.173 4.179 4.350 0.003 0.000 0.271 26 T C 1.846 176.549 174.700 0.005 0.000 1.085 26 T CA 1.699 63.805 62.100 0.010 0.000 1.125 26 T CB -0.058 68.823 68.868 0.023 0.000 0.874 26 T HN 0.460 nan 8.240 nan 0.000 0.494 27 E N 2.378 122.579 120.200 0.001 0.000 2.072 27 E HA -0.076 4.276 4.350 0.003 0.000 0.190 27 E C 2.231 178.829 176.600 -0.003 0.000 0.982 27 E CA 1.048 57.449 56.400 0.000 0.000 0.803 27 E CB -0.516 29.183 29.700 -0.000 0.000 0.755 27 E HN 0.544 nan 8.360 nan 0.000 0.453 28 K N -0.876 119.520 120.400 -0.006 0.000 2.323 28 K HA 0.225 4.546 4.320 0.003 0.000 0.197 28 K C 0.113 176.704 176.600 -0.015 0.000 1.043 28 K CA 0.313 56.593 56.287 -0.011 0.000 0.997 28 K CB 1.203 33.696 32.500 -0.010 0.000 0.807 28 K HN 0.306 nan 8.250 nan 0.000 0.497 29 V N 1.590 121.496 119.914 -0.014 0.000 2.709 29 V HA 0.347 4.469 4.120 0.003 0.000 0.308 29 V C -0.611 175.471 176.094 -0.019 0.000 1.062 29 V CA -1.051 61.236 62.300 -0.022 0.000 0.901 29 V CB 2.623 34.429 31.823 -0.028 0.000 1.003 29 V HN 0.063 nan 8.190 nan 0.000 0.425 30 R N 3.859 124.342 120.500 -0.027 0.000 2.312 30 R HA 0.484 4.825 4.340 0.003 0.000 0.310 30 R C -1.318 174.945 176.300 -0.062 0.000 1.064 30 R CA -0.767 55.320 56.100 -0.021 0.000 0.983 30 R CB 1.042 31.336 30.300 -0.009 0.000 1.139 30 R HN 0.613 nan 8.270 nan 0.000 0.536 31 L N 7.324 128.487 121.223 -0.100 0.000 2.385 31 L HA 0.167 4.508 4.340 0.003 0.000 0.281 31 L C 0.745 177.435 176.870 -0.299 0.000 1.106 31 L CA 0.425 55.104 54.840 -0.268 0.000 0.856 31 L CB 0.675 42.489 42.059 -0.408 0.000 1.186 31 L HN 0.748 nan 8.230 nan 0.000 0.453 32 I N 1.754 122.183 120.570 -0.236 0.000 3.928 32 I HA 0.630 4.802 4.170 0.003 0.000 0.335 32 I C 0.618 176.669 176.117 -0.111 0.000 1.325 32 I CA 0.068 61.305 61.300 -0.105 0.000 1.107 32 I CB -0.205 37.767 38.000 -0.046 0.000 1.014 32 I HN 0.606 nan 8.210 nan 0.000 0.400 33 G N 0.832 109.427 108.800 -0.341 0.000 2.340 33 G HA2 0.639 4.601 3.960 0.003 0.000 0.298 33 G HA3 0.639 4.601 3.960 0.003 0.000 0.298 33 G C -2.045 172.713 174.900 -0.238 0.000 1.498 33 G CA -0.124 44.872 45.100 -0.174 0.000 0.847 33 G HN 0.488 nan 8.290 nan 0.000 0.594 34 A N -0.346 122.472 122.820 -0.004 0.000 2.594 34 A HA 0.978 5.300 4.320 0.003 0.000 0.295 34 A C -0.974 176.671 177.584 0.102 0.000 1.071 34 A CA -0.358 51.712 52.037 0.055 0.000 0.685 34 A CB 1.477 20.576 19.000 0.164 0.000 1.285 34 A HN 2.130 nan 8.150 nan 0.000 0.405 35 L N -1.095 120.148 121.223 0.033 0.000 2.409 35 L HA 0.905 5.247 4.340 0.003 0.000 0.262 35 L C -0.607 176.124 176.870 -0.232 0.000 0.992 35 L CA -0.767 54.062 54.840 -0.019 0.000 0.817 35 L CB 1.500 43.533 42.059 -0.042 0.000 1.350 35 L HN 0.761 nan 8.230 nan 0.000 0.411 36 C N 1.014 120.196 119.300 -0.197 0.000 2.411 36 C HA 0.864 5.325 4.460 0.003 0.000 0.330 36 C C 0.208 175.068 174.990 -0.218 0.000 1.224 36 C CA 0.250 59.030 59.018 -0.397 0.000 1.770 36 C CB 1.588 29.246 27.740 -0.138 0.000 2.297 36 C HN 0.960 nan 8.230 nan 0.000 0.507 37 T N 3.183 117.573 114.554 -0.274 0.000 2.856 37 T HA 0.222 4.573 4.350 0.003 0.000 0.283 37 T C -0.277 174.296 174.700 -0.211 0.000 1.008 37 T CA -0.086 61.887 62.100 -0.211 0.000 0.997 37 T CB 1.366 70.065 68.868 -0.281 0.000 0.992 37 T HN 0.719 nan 8.240 nan 0.000 0.454 38 D N 1.858 122.202 120.400 -0.094 0.000 2.941 38 D HA 0.340 4.982 4.640 0.003 0.000 0.236 38 D C 0.861 177.105 176.300 -0.094 0.000 1.147 38 D CA -0.145 53.827 54.000 -0.047 0.000 0.975 38 D CB -0.365 40.483 40.800 0.080 0.000 1.162 38 D HN 0.595 nan 8.370 nan 0.000 0.444 39 A N 0.305 122.885 122.820 -0.400 0.000 3.280 39 A HA 0.098 4.420 4.320 0.003 0.000 0.203 39 A C 1.389 178.632 177.584 -0.567 0.000 2.143 39 A CA -0.163 51.491 52.037 -0.638 0.000 1.168 39 A CB -0.273 17.995 19.000 -1.220 0.000 1.267 39 A HN 0.214 nan 8.150 nan 0.000 0.436 40 D N 0.082 119.835 120.400 -1.079 0.000 2.652 40 D HA 0.230 4.872 4.640 0.003 0.000 0.247 40 D C -0.134 175.887 176.300 -0.465 0.000 1.232 40 D CA 0.629 54.017 54.000 -1.020 0.000 0.863 40 D CB -0.902 39.057 40.800 -1.402 0.000 1.023 40 D HN 0.622 nan 8.370 nan 0.000 0.474 41 C N -2.109 116.939 119.300 -0.420 0.000 3.216 41 C HA 0.553 5.015 4.460 0.003 0.000 0.346 41 C C -1.473 173.286 174.990 -0.385 0.000 1.384 41 C CA -1.262 57.610 59.018 -0.243 0.000 1.208 41 C CB 0.220 27.931 27.740 -0.049 0.000 1.483 41 C HN -0.024 nan 8.230 nan 0.000 0.453 42 F N 1.953 121.945 119.950 0.069 0.000 2.308 42 F HA 0.489 5.018 4.527 0.003 0.000 0.370 42 F C 1.417 177.276 175.800 0.098 0.000 1.100 42 F CA 0.093 58.142 58.000 0.081 0.000 1.108 42 F CB 1.235 40.286 39.000 0.085 0.000 1.293 42 F HN 0.712 nan 8.300 nan 0.000 0.478 43 V N 2.425 122.437 119.914 0.163 0.000 2.277 43 V HA -0.420 3.702 4.120 0.003 0.000 0.261 43 V C 2.478 178.713 176.094 0.236 0.000 1.091 43 V CA 2.837 65.226 62.300 0.148 0.000 1.090 43 V CB -0.092 31.781 31.823 0.083 0.000 0.704 43 V HN 0.837 nan 8.190 nan 0.000 0.455 44 E N 0.119 120.456 120.200 0.229 0.000 2.118 44 E HA -0.231 4.121 4.350 0.003 0.000 0.195 44 E C 1.791 178.593 176.600 0.336 0.000 0.992 44 E CA 2.445 59.003 56.400 0.263 0.000 0.804 44 E CB -0.553 29.260 29.700 0.189 0.000 0.741 44 E HN 0.857 nan 8.360 nan 0.000 0.458 45 N N -1.110 117.764 118.700 0.290 0.000 2.171 45 N HA -0.041 4.701 4.740 0.003 0.000 0.184 45 N C 1.805 177.485 175.510 0.282 0.000 1.021 45 N CA 0.900 54.103 53.050 0.255 0.000 0.854 45 N CB -0.319 38.316 38.487 0.245 0.000 0.994 45 N HN 0.276 nan 8.380 nan 0.000 0.426 46 G N 0.498 109.508 108.800 0.349 0.000 2.422 46 G HA2 -0.278 3.684 3.960 0.003 0.000 0.218 46 G HA3 -0.278 3.684 3.960 0.003 0.000 0.218 46 G C 1.253 176.416 174.900 0.439 0.000 1.146 46 G CA 0.344 45.727 45.100 0.471 0.000 0.769 46 G HN 0.254 nan 8.290 nan 0.000 0.547 47 F N 2.357 122.443 119.950 0.227 0.000 2.046 47 F HA -0.103 4.425 4.527 0.003 0.000 0.297 47 F C 2.433 178.335 175.800 0.170 0.000 1.123 47 F CA 1.875 60.007 58.000 0.220 0.000 1.199 47 F CB -0.341 38.795 39.000 0.226 0.000 0.972 47 F HN 0.057 nan 8.300 nan 0.000 0.474 48 N N 0.407 119.152 118.700 0.076 0.000 2.166 48 N HA -0.145 4.597 4.740 0.003 0.000 0.186 48 N C 2.064 177.325 175.510 -0.414 0.000 1.019 48 N CA 1.618 54.599 53.050 -0.116 0.000 0.856 48 N CB -0.664 37.925 38.487 0.170 0.000 0.993 48 N HN 0.265 nan 8.380 nan 0.000 0.426 49 V N 1.163 120.919 119.914 -0.263 0.000 2.427 49 V HA -0.176 3.946 4.120 0.003 0.000 0.248 49 V C 2.174 177.963 176.094 -0.509 0.000 1.051 49 V CA 1.626 63.651 62.300 -0.459 0.000 1.048 49 V CB -0.846 30.572 31.823 -0.675 0.000 0.666 49 V HN 0.336 nan 8.190 nan 0.000 0.456 50 T N 0.349 114.748 114.554 -0.258 0.000 2.708 50 T HA -0.138 4.214 4.350 0.003 0.000 0.266 50 T C 1.912 176.302 174.700 -0.516 0.000 1.037 50 T CA 1.655 63.673 62.100 -0.135 0.000 1.146 50 T CB -0.668 68.282 68.868 0.135 0.000 0.865 50 T HN 0.612 nan 8.240 nan 0.000 0.435 51 G N 1.487 109.621 108.800 -1.111 0.000 2.418 51 G HA2 -0.181 3.781 3.960 0.003 0.000 0.217 51 G HA3 -0.181 3.781 3.960 0.003 0.000 0.217 51 G C 1.609 175.644 174.900 -1.440 0.000 1.158 51 G CA 0.586 44.432 45.100 -2.090 0.000 0.771 51 G HN 0.433 nan 8.290 nan 0.000 0.545 52 K N -0.171 119.548 120.400 -1.134 0.000 2.097 52 K HA 0.108 4.430 4.320 0.003 0.000 0.205 52 K C 2.381 178.745 176.600 -0.392 0.000 1.050 52 K CA 0.649 56.567 56.287 -0.616 0.000 0.938 52 K CB -0.157 32.078 32.500 -0.441 0.000 0.718 52 K HN 0.325 nan 8.250 nan 0.000 0.442 53 I N 1.027 121.363 120.570 -0.390 0.000 2.252 53 I HA -0.260 3.911 4.170 0.003 0.000 0.245 53 I C 2.622 178.632 176.117 -0.179 0.000 1.102 53 I CA 0.932 62.083 61.300 -0.248 0.000 1.385 53 I CB -0.136 37.732 38.000 -0.219 0.000 1.064 53 I HN 0.243 nan 8.210 nan 0.000 0.414 54 M N 0.350 119.808 119.600 -0.237 0.000 2.067 54 M HA -0.269 4.213 4.480 0.003 0.000 0.260 54 M C 2.616 178.821 176.300 -0.157 0.000 1.069 54 M CA 2.121 57.288 55.300 -0.221 0.000 1.117 54 M CB -0.249 32.067 32.600 -0.474 0.000 1.334 54 M HN 0.330 nan 8.290 nan 0.000 0.407 55 C N 0.615 119.822 119.300 -0.155 0.000 2.413 55 C HA -0.184 4.278 4.460 0.003 0.000 0.276 55 C C 2.711 177.710 174.990 0.015 0.000 1.248 55 C CA 1.182 60.196 59.018 -0.006 0.000 1.742 55 C CB -1.419 26.343 27.740 0.036 0.000 2.017 55 C HN 0.743 nan 8.230 nan 0.000 0.481 56 L N 0.092 121.286 121.223 -0.048 0.000 2.079 56 L HA -0.209 4.133 4.340 0.003 0.000 0.210 56 L C 2.434 179.301 176.870 -0.006 0.000 1.081 56 L CA 1.827 56.645 54.840 -0.036 0.000 0.752 56 L CB -0.303 41.714 42.059 -0.070 0.000 0.896 56 L HN 0.365 nan 8.230 nan 0.000 0.433 57 M N -1.666 117.936 119.600 0.005 0.000 2.254 57 M HA -0.190 4.292 4.480 0.003 0.000 0.265 57 M C 2.178 178.533 176.300 0.091 0.000 1.066 57 M CA 1.395 56.717 55.300 0.037 0.000 1.123 57 M CB -0.691 31.932 32.600 0.038 0.000 1.388 57 M HN 0.421 nan 8.290 nan 0.000 0.425 58 H N 0.822 119.874 119.070 -0.030 0.000 2.290 58 H HA -0.130 4.427 4.556 0.003 0.000 0.298 58 H C 1.129 176.450 175.328 -0.011 0.000 1.087 58 H CA 1.288 57.323 56.048 -0.021 0.000 1.291 58 H CB 0.257 29.995 29.762 -0.040 0.000 1.369 58 H HN 0.318 nan 8.280 nan 0.000 0.492 59 N N 0.580 119.246 118.700 -0.055 0.000 2.521 59 N HA -0.060 4.682 4.740 0.003 0.000 0.188 59 N C 0.303 175.773 175.510 -0.066 0.000 1.146 59 N CA 0.495 53.468 53.050 -0.129 0.000 0.893 59 N CB 0.075 38.510 38.487 -0.086 0.000 0.975 59 N HN 0.519 nan 8.380 nan 0.000 0.451 60 N N -0.260 118.427 118.700 -0.023 0.000 2.113 60 N HA 0.154 4.896 4.740 0.003 0.000 0.223 60 N C 0.774 176.293 175.510 0.015 0.000 1.310 60 N CA 0.252 53.298 53.050 -0.006 0.000 0.896 60 N CB 0.963 39.451 38.487 0.002 0.000 1.097 60 N HN 0.318 nan 8.380 nan 0.000 0.507 61 M N -2.064 117.552 119.600 0.026 0.000 3.011 61 M HA 0.310 4.792 4.480 0.003 0.000 0.478 61 M C -1.306 175.026 176.300 0.054 0.000 1.360 61 M CA -0.259 55.065 55.300 0.039 0.000 0.835 61 M CB 0.314 32.941 32.600 0.046 0.000 1.749 61 M HN -0.295 nan 8.290 nan 0.000 0.594 62 N N 2.406 121.144 118.700 0.062 0.000 2.641 62 N HA -0.149 4.592 4.740 0.003 0.000 0.267 62 N C -1.231 174.373 175.510 0.156 0.000 1.087 62 N CA 0.664 53.783 53.050 0.115 0.000 0.731 62 N CB -0.893 37.636 38.487 0.070 0.000 0.886 62 N HN 0.625 nan 8.380 nan 0.000 0.547 63 L N 1.537 122.883 121.223 0.206 0.000 2.272 63 L HA 0.528 4.870 4.340 0.003 0.000 0.289 63 L C -2.102 174.834 176.870 0.111 0.000 1.032 63 L CA -1.477 53.453 54.840 0.149 0.000 0.810 63 L CB 1.042 43.182 42.059 0.136 0.000 1.205 63 L HN -0.015 nan 8.230 nan 0.000 0.422 64 P HA 0.059 nan 4.420 nan 0.000 0.264 64 P C -0.490 176.738 177.300 -0.121 0.000 1.193 64 P CA 0.080 63.174 63.100 -0.009 0.000 0.763 64 P CB 0.385 32.124 31.700 0.065 0.000 0.810 65 L N 3.851 124.839 121.223 -0.392 0.000 2.479 65 L HA 0.258 4.600 4.340 0.003 0.000 0.270 65 L C 0.470 177.242 176.870 -0.164 0.000 1.236 65 L CA 0.377 54.945 54.840 -0.453 0.000 0.823 65 L CB -0.364 41.453 42.059 -0.403 0.000 1.098 65 L HN 0.407 nan 8.230 nan 0.000 0.500 66 F N -0.519 119.414 119.950 -0.028 0.000 2.654 66 F HA 0.642 5.171 4.527 0.003 0.000 0.308 66 F C -2.841 172.983 175.800 0.039 0.000 1.108 66 F CA -2.882 55.116 58.000 -0.004 0.000 0.957 66 F CB 0.302 39.292 39.000 -0.017 0.000 1.309 66 F HN 0.150 nan 8.300 nan 0.000 0.446 67 P HA 0.369 nan 4.420 nan 0.000 0.271 67 P C -0.836 176.602 177.300 0.230 0.000 1.218 67 P CA 0.166 63.336 63.100 0.118 0.000 0.780 67 P CB 1.729 33.221 31.700 -0.347 0.000 0.901 68 I N 1.538 122.306 120.570 0.330 0.000 2.447 68 I HA 0.497 4.669 4.170 0.003 0.000 0.287 68 I C 0.538 176.966 176.117 0.518 0.000 1.023 68 I CA -0.458 61.088 61.300 0.410 0.000 1.083 68 I CB 2.253 40.512 38.000 0.430 0.000 1.245 68 I HN 0.388 nan 8.210 nan 0.000 0.434 69 G N 4.688 113.685 108.800 0.327 0.000 2.481 69 G HA2 0.589 4.551 3.960 0.003 0.000 0.315 69 G HA3 0.589 4.551 3.960 0.003 0.000 0.315 69 G C -1.186 173.816 174.900 0.170 0.000 1.231 69 G CA -0.692 44.578 45.100 0.283 0.000 0.968 69 G HN 0.439 nan 8.290 nan 0.000 0.482 70 K N 0.826 121.256 120.400 0.050 0.000 2.227 70 K HA 0.417 4.738 4.320 0.003 0.000 0.280 70 K C 0.220 176.785 176.600 -0.058 0.000 1.041 70 K CA -0.271 56.002 56.287 -0.025 0.000 0.905 70 K CB 1.678 34.096 32.500 -0.136 0.000 1.068 70 K HN 0.417 nan 8.250 nan 0.000 0.470 71 S N 1.690 117.347 115.700 -0.072 0.000 2.565 71 S HA 0.214 4.686 4.470 0.003 0.000 0.276 71 S C 0.929 175.478 174.600 -0.084 0.000 1.326 71 S CA -0.430 57.705 58.200 -0.109 0.000 1.045 71 S CB 1.025 64.162 63.200 -0.105 0.000 0.918 71 S HN 0.692 nan 8.310 nan 0.000 0.505 72 A N 4.091 126.834 122.820 -0.128 0.000 2.208 72 A HA 0.527 4.848 4.320 0.003 0.000 0.209 72 A C 1.155 178.723 177.584 -0.026 0.000 1.161 72 A CA 0.474 52.463 52.037 -0.081 0.000 0.782 72 A CB -0.869 18.060 19.000 -0.117 0.000 0.816 72 A HN 1.234 nan 8.150 nan 0.000 0.477 73 A N 0.843 123.656 122.820 -0.012 0.000 2.561 73 A HA 0.430 4.751 4.320 0.003 0.000 0.234 73 A C 0.799 178.517 177.584 0.223 0.000 1.055 73 A CA 0.959 53.060 52.037 0.107 0.000 0.756 73 A CB -0.375 18.734 19.000 0.182 0.000 0.986 73 A HN 0.905 nan 8.150 nan 0.000 0.505 74 T N -0.501 114.130 114.554 0.128 0.000 2.908 74 T HA 0.745 5.097 4.350 0.003 0.000 0.290 74 T C 0.014 174.449 174.700 -0.442 0.000 1.034 74 T CA -0.165 61.945 62.100 0.017 0.000 1.010 74 T CB 1.553 70.398 68.868 -0.038 0.000 1.068 74 T HN 1.682 nan 8.240 nan 0.000 0.481 75 A N 1.418 123.750 122.820 -0.814 0.000 2.366 75 A HA 0.572 4.894 4.320 0.003 0.000 0.249 75 A C 1.125 178.203 177.584 -0.843 0.000 1.084 75 A CA -0.531 50.542 52.037 -1.606 0.000 0.794 75 A CB 0.114 18.309 19.000 -1.342 0.000 1.034 75 A HN 0.899 nan 8.150 nan 0.000 0.491 76 V N 0.794 120.205 119.914 -0.840 0.000 2.908 76 V HA 0.107 4.229 4.120 0.003 0.000 0.240 76 V C 0.123 175.923 176.094 -0.491 0.000 1.117 76 V CA 0.814 62.815 62.300 -0.498 0.000 1.133 76 V CB -0.245 31.337 31.823 -0.402 0.000 0.857 76 V HN 0.811 nan 8.190 nan 0.000 0.478 77 N N 0.672 118.997 118.700 -0.626 0.000 2.577 77 N HA 0.354 5.095 4.740 0.003 0.000 0.275 77 N C -3.059 172.292 175.510 -0.265 0.000 1.091 77 N CA -1.100 51.658 53.050 -0.487 0.000 0.843 77 N CB 2.012 39.927 38.487 -0.954 0.000 1.295 77 N HN 0.131 nan 8.380 nan 0.000 0.530 78 P HA 0.062 nan 4.420 nan 0.000 0.266 78 P C -0.130 177.383 177.300 0.354 0.000 1.195 78 P CA 0.255 63.467 63.100 0.186 0.000 0.768 78 P CB 0.315 32.076 31.700 0.102 0.000 0.838 79 F N 4.031 124.146 119.950 0.276 0.000 2.496 79 F HA 0.187 4.716 4.527 0.003 0.000 0.344 79 F C -1.343 174.160 175.800 -0.494 0.000 1.155 79 F CA -1.411 56.404 58.000 -0.309 0.000 1.302 79 F CB -0.432 38.398 39.000 -0.284 0.000 1.159 79 F HN 0.255 nan 8.300 nan 0.000 0.595 80 P HA -0.057 nan 4.420 nan 0.000 0.263 80 P C 0.087 177.128 177.300 -0.431 0.000 1.195 80 P CA -0.078 62.599 63.100 -0.705 0.000 0.762 80 P CB 0.443 31.332 31.700 -1.352 0.000 0.799 81 K N 3.628 123.927 120.400 -0.168 0.000 2.286 81 K HA -0.214 4.108 4.320 0.003 0.000 0.203 81 K C 0.860 177.496 176.600 0.061 0.000 1.045 81 K CA 1.800 58.092 56.287 0.008 0.000 0.935 81 K CB -0.576 31.974 32.500 0.083 0.000 0.737 81 K HN 0.364 nan 8.250 nan 0.000 0.460 82 E N 0.475 120.647 120.200 -0.046 0.000 2.047 82 E HA -0.110 4.242 4.350 0.003 0.000 0.191 82 E C 1.988 178.763 176.600 0.292 0.000 0.987 82 E CA 1.348 57.814 56.400 0.110 0.000 0.799 82 E CB -0.423 29.352 29.700 0.123 0.000 0.752 82 E HN 0.420 nan 8.360 nan 0.000 0.449 83 W N 1.145 122.501 121.300 0.094 0.000 2.409 83 W HA 0.055 4.716 4.660 0.003 0.000 0.299 83 W C 1.962 178.509 176.519 0.047 0.000 1.203 83 W CA 0.429 57.822 57.345 0.079 0.000 1.298 83 W CB -1.107 28.343 29.460 -0.017 0.000 1.127 83 W HN 0.087 nan 8.180 nan 0.000 0.528 84 R N 0.069 120.671 120.500 0.169 0.000 2.170 84 R HA -0.167 4.175 4.340 0.003 0.000 0.242 84 R C 1.868 178.362 176.300 0.324 0.000 1.145 84 R CA 1.767 57.857 56.100 -0.016 0.000 0.984 84 R CB -1.062 28.937 30.300 -0.503 0.000 0.869 84 R HN 0.111 nan 8.270 nan 0.000 0.455 85 C N 0.682 120.287 119.300 0.509 0.000 2.491 85 C HA 0.053 4.515 4.460 0.003 0.000 0.277 85 C C 2.325 177.495 174.990 0.301 0.000 1.455 85 C CA 0.130 59.430 59.018 0.471 0.000 1.758 85 C CB -1.121 26.804 27.740 0.307 0.000 1.745 85 C HN 0.425 nan 8.230 nan 0.000 0.558 86 L N 1.148 122.539 121.223 0.280 0.000 2.093 86 L HA -0.100 4.242 4.340 0.003 0.000 0.208 86 L C 2.805 179.813 176.870 0.230 0.000 1.085 86 L CA 1.441 56.419 54.840 0.230 0.000 0.755 86 L CB -0.608 41.592 42.059 0.235 0.000 0.904 86 L HN 0.308 nan 8.230 nan 0.000 0.435 87 A N -0.056 122.936 122.820 0.287 0.000 2.125 87 A HA -0.229 4.093 4.320 0.003 0.000 0.219 87 A C 2.256 179.954 177.584 0.191 0.000 1.156 87 A CA 1.759 53.986 52.037 0.317 0.000 0.671 87 A CB -0.310 18.924 19.000 0.390 0.000 0.794 87 A HN 0.244 nan 8.150 nan 0.000 0.459 88 K N 0.828 121.342 120.400 0.189 0.000 2.044 88 K HA -0.042 4.279 4.320 0.003 0.000 0.204 88 K C 1.603 178.242 176.600 0.064 0.000 1.049 88 K CA 1.721 58.076 56.287 0.113 0.000 0.945 88 K CB -0.383 32.168 32.500 0.085 0.000 0.724 88 K HN 0.431 nan 8.250 nan 0.000 0.440 89 N N 0.236 118.979 118.700 0.072 0.000 2.166 89 N HA -0.125 4.616 4.740 0.003 0.000 0.186 89 N C 1.535 177.048 175.510 0.006 0.000 1.019 89 N CA 1.262 54.336 53.050 0.040 0.000 0.856 89 N CB -0.153 38.366 38.487 0.054 0.000 0.993 89 N HN 0.210 nan 8.380 nan 0.000 0.426 90 M N 0.962 120.559 119.600 -0.005 0.000 2.279 90 M HA -0.117 4.364 4.480 0.003 0.000 0.264 90 M C 1.293 177.522 176.300 -0.119 0.000 1.062 90 M CA 0.997 56.245 55.300 -0.087 0.000 1.099 90 M CB -1.101 31.397 32.600 -0.170 0.000 1.394 90 M HN 0.012 nan 8.290 nan 0.000 0.426 91 D N 0.530 120.885 120.400 -0.077 0.000 2.310 91 D HA -0.130 4.512 4.640 0.003 0.000 0.212 91 D C 0.655 176.926 176.300 -0.049 0.000 0.965 91 D CA 0.926 54.884 54.000 -0.070 0.000 0.879 91 D CB 0.115 40.908 40.800 -0.012 0.000 0.921 91 D HN 0.249 nan 8.370 nan 0.000 0.510 92 D N -0.711 119.666 120.400 -0.038 0.000 2.431 92 D HA 0.030 4.672 4.640 0.003 0.000 0.213 92 D C 0.282 176.560 176.300 -0.037 0.000 1.130 92 D CA -0.209 53.774 54.000 -0.027 0.000 0.834 92 D CB 0.127 40.919 40.800 -0.012 0.000 0.985 92 D HN 0.193 nan 8.370 nan 0.000 0.504 93 M N 1.147 120.713 119.600 -0.057 0.000 2.238 93 M HA 0.088 4.570 4.480 0.003 0.000 0.350 93 M C -1.351 174.914 176.300 -0.057 0.000 1.321 93 M CA -1.691 53.574 55.300 -0.059 0.000 1.097 93 M CB 0.684 33.234 32.600 -0.083 0.000 1.713 93 M HN -0.261 nan 8.290 nan 0.000 0.455 94 P HA -0.174 nan 4.420 nan 0.000 0.216 94 P C 1.481 178.753 177.300 -0.048 0.000 1.154 94 P CA 1.113 64.190 63.100 -0.039 0.000 0.865 94 P CB 0.054 31.734 31.700 -0.032 0.000 0.789 95 I N -1.425 119.111 120.570 -0.057 0.000 2.567 95 I HA -0.156 4.016 4.170 0.003 0.000 0.257 95 I C 1.675 177.744 176.117 -0.079 0.000 1.184 95 I CA 1.439 62.701 61.300 -0.063 0.000 1.451 95 I CB -0.547 37.413 38.000 -0.067 0.000 1.089 95 I HN -0.120 nan 8.210 nan 0.000 0.441 96 L N -0.094 121.071 121.223 -0.097 0.000 2.628 96 L HA 0.173 4.515 4.340 0.003 0.000 0.229 96 L C 0.650 177.464 176.870 -0.093 0.000 1.137 96 L CA 0.122 54.889 54.840 -0.123 0.000 0.909 96 L CB -0.345 41.608 42.059 -0.176 0.000 1.137 96 L HN 0.179 nan 8.230 nan 0.000 0.470 97 N N 0.542 119.206 118.700 -0.061 0.000 2.416 97 N HA 0.299 5.041 4.740 0.003 0.000 0.267 97 N C 0.004 175.501 175.510 -0.022 0.000 1.294 97 N CA -0.052 52.977 53.050 -0.035 0.000 0.891 97 N CB 1.223 39.694 38.487 -0.027 0.000 1.238 97 N HN 0.201 nan 8.380 nan 0.000 0.508 98 I N 1.755 122.309 120.570 -0.028 0.000 2.533 98 I HA 0.067 4.239 4.170 0.003 0.000 0.284 98 I C -1.085 175.027 176.117 -0.008 0.000 1.109 98 I CA -1.474 59.814 61.300 -0.020 0.000 1.412 98 I CB 0.902 38.886 38.000 -0.026 0.000 1.396 98 I HN -0.196 nan 8.210 nan 0.000 0.543 99 P HA -0.300 nan 4.420 nan 0.000 0.219 99 P C 1.335 178.640 177.300 0.009 0.000 1.161 99 P CA 1.760 64.862 63.100 0.004 0.000 0.909 99 P CB 0.026 31.725 31.700 -0.002 0.000 0.793 100 E N -1.176 119.024 120.200 0.001 0.000 2.085 100 E HA -0.231 4.120 4.350 0.003 0.000 0.194 100 E C 1.606 178.215 176.600 0.016 0.000 0.994 100 E CA 1.337 57.738 56.400 0.002 0.000 0.801 100 E CB -0.914 28.779 29.700 -0.012 0.000 0.743 100 E HN 0.242 nan 8.360 nan 0.000 0.453 101 N N 0.889 119.597 118.700 0.014 0.000 2.216 101 N HA -0.077 4.665 4.740 0.003 0.000 0.183 101 N C 2.069 177.623 175.510 0.073 0.000 1.017 101 N CA 1.255 54.323 53.050 0.029 0.000 0.861 101 N CB -0.209 38.274 38.487 -0.007 0.000 0.986 101 N HN 0.096 nan 8.380 nan 0.000 0.428 102 V N 2.040 121.992 119.914 0.063 0.000 2.427 102 V HA -0.190 3.932 4.120 0.003 0.000 0.248 102 V C 2.352 178.517 176.094 0.118 0.000 1.051 102 V CA 1.574 63.940 62.300 0.110 0.000 1.048 102 V CB -0.513 31.351 31.823 0.069 0.000 0.666 102 V HN 0.266 nan 8.190 nan 0.000 0.456 103 E N -0.105 120.136 120.200 0.068 0.000 2.017 103 E HA -0.249 4.103 4.350 0.003 0.000 0.193 103 E C 2.081 178.712 176.600 0.053 0.000 0.997 103 E CA 1.469 57.895 56.400 0.044 0.000 0.804 103 E CB -0.844 28.871 29.700 0.024 0.000 0.757 103 E HN 0.566 nan 8.360 nan 0.000 0.448 104 L N 0.516 121.785 121.223 0.077 0.000 2.013 104 L HA -0.118 4.224 4.340 0.003 0.000 0.212 104 L C 2.220 179.168 176.870 0.130 0.000 1.073 104 L CA 2.248 57.144 54.840 0.094 0.000 0.753 104 L CB -0.944 41.188 42.059 0.121 0.000 0.890 104 L HN 0.535 nan 8.230 nan 0.000 0.432 105 W N 0.525 121.806 121.300 -0.031 0.000 2.338 105 W HA -0.246 4.415 4.660 0.003 0.000 0.304 105 W C 1.847 178.350 176.519 -0.027 0.000 1.212 105 W CA 1.535 58.850 57.345 -0.051 0.000 1.264 105 W CB -0.080 29.334 29.460 -0.076 0.000 1.142 105 W HN 0.289 nan 8.180 nan 0.000 0.512 106 D N 0.771 121.106 120.400 -0.108 0.000 2.218 106 D HA -0.144 4.498 4.640 0.003 0.000 0.204 106 D C 2.389 178.560 176.300 -0.214 0.000 0.976 106 D CA 2.398 56.272 54.000 -0.211 0.000 0.853 106 D CB -0.252 40.512 40.800 -0.060 0.000 0.939 106 D HN 0.314 nan 8.370 nan 0.000 0.481 107 K N 1.456 121.772 120.400 -0.139 0.000 1.991 107 K HA -0.025 4.297 4.320 0.003 0.000 0.207 107 K C 2.120 178.623 176.600 -0.162 0.000 1.045 107 K CA 1.310 57.531 56.287 -0.110 0.000 0.937 107 K CB -1.364 31.108 32.500 -0.047 0.000 0.720 107 K HN 0.437 nan 8.250 nan 0.000 0.438 108 I N -1.823 118.636 120.570 -0.184 0.000 3.444 108 I HA 0.121 4.293 4.170 0.003 0.000 0.287 108 I C 2.169 178.055 176.117 -0.385 0.000 1.302 108 I CA 1.211 62.394 61.300 -0.196 0.000 1.368 108 I CB 0.029 37.983 38.000 -0.076 0.000 1.048 108 I HN 0.269 nan 8.210 nan 0.000 0.487 109 K N 2.146 122.141 120.400 -0.674 0.000 2.097 109 K HA -0.106 4.216 4.320 0.003 0.000 0.206 109 K C 2.226 178.651 176.600 -0.293 0.000 1.049 109 K CA 1.481 57.270 56.287 -0.830 0.000 0.933 109 K CB -0.104 31.796 32.500 -1.000 0.000 0.717 109 K HN 0.486 nan 8.250 nan 0.000 0.442 110 A N 1.864 124.551 122.820 -0.222 0.000 1.902 110 A HA -0.227 4.095 4.320 0.003 0.000 0.217 110 A C 1.887 179.388 177.584 -0.138 0.000 1.181 110 A CA 1.885 53.838 52.037 -0.139 0.000 0.623 110 A CB -0.585 18.343 19.000 -0.120 0.000 0.818 110 A HN 0.676 nan 8.150 nan 0.000 0.443 111 E N -0.682 119.431 120.200 -0.145 0.000 2.107 111 E HA -0.142 4.210 4.350 0.003 0.000 0.191 111 E C 1.473 177.895 176.600 -0.298 0.000 0.982 111 E CA 1.033 57.316 56.400 -0.195 0.000 0.809 111 E CB -0.395 29.231 29.700 -0.122 0.000 0.756 111 E HN 0.488 nan 8.360 nan 0.000 0.459 112 N N 1.133 119.816 118.700 -0.029 0.000 2.270 112 N HA -0.129 4.613 4.740 0.003 0.000 0.181 112 N C 1.573 177.234 175.510 0.253 0.000 1.016 112 N CA 0.944 54.179 53.050 0.307 0.000 0.870 112 N CB 0.004 38.809 38.487 0.529 0.000 0.979 112 N HN 0.335 nan 8.380 nan 0.000 0.431 113 E N 0.831 121.090 120.200 0.097 0.000 2.338 113 E HA -0.091 4.261 4.350 0.003 0.000 0.197 113 E C 1.545 178.048 176.600 -0.161 0.000 1.007 113 E CA 0.619 56.956 56.400 -0.104 0.000 0.849 113 E CB 0.300 29.946 29.700 -0.090 0.000 0.774 113 E HN 0.067 nan 8.360 nan 0.000 0.506 114 K N -0.586 119.681 120.400 -0.222 0.000 2.167 114 K HA -0.032 4.290 4.320 0.003 0.000 0.203 114 K C 0.173 176.654 176.600 -0.197 0.000 1.052 114 K CA 0.536 56.675 56.287 -0.248 0.000 0.956 114 K CB -0.436 31.867 32.500 -0.328 0.000 0.735 114 K HN 0.244 nan 8.250 nan 0.000 0.451 115 Y N 1.319 121.622 120.300 0.005 0.000 2.550 115 Y HA 0.309 4.861 4.550 0.003 0.000 0.343 115 Y C 1.167 177.048 175.900 -0.031 0.000 1.245 115 Y CA -0.183 57.922 58.100 0.009 0.000 1.462 115 Y CB -0.062 38.430 38.460 0.053 0.000 1.340 115 Y HN 0.260 nan 8.280 nan 0.000 0.604 116 E N 0.964 121.251 120.200 0.146 0.000 2.133 116 E HA 0.446 4.798 4.350 0.003 0.000 0.274 116 E C 1.122 177.699 176.600 -0.037 0.000 0.930 116 E CA -0.208 56.195 56.400 0.005 0.000 0.770 116 E CB 0.758 30.440 29.700 -0.029 0.000 1.104 116 E HN 0.870 nan 8.360 nan 0.000 0.403 117 G N 1.121 109.875 108.800 -0.077 0.000 2.574 117 G HA2 -0.382 3.579 3.960 0.003 0.000 0.220 117 G HA3 -0.382 3.579 3.960 0.003 0.000 0.220 117 G C 1.485 176.275 174.900 -0.185 0.000 1.173 117 G CA 1.483 46.523 45.100 -0.100 0.000 0.772 117 G HN 0.656 nan 8.290 nan 0.000 0.585 118 Q N -0.805 118.764 119.800 -0.386 0.000 2.050 118 Q HA -0.124 4.218 4.340 0.003 0.000 0.202 118 Q C 2.633 178.403 176.000 -0.383 0.000 0.980 118 Q CA 1.531 56.977 55.803 -0.593 0.000 0.840 118 Q CB -0.208 27.661 28.738 -1.449 0.000 0.898 118 Q HN 0.508 nan 8.270 nan 0.000 0.424 119 Q N 0.826 120.428 119.800 -0.329 0.000 2.084 119 Q HA -0.171 4.170 4.340 0.003 0.000 0.202 119 Q C 1.854 177.890 176.000 0.060 0.000 0.978 119 Q CA 1.079 56.933 55.803 0.085 0.000 0.844 119 Q CB -0.304 28.517 28.738 0.139 0.000 0.898 119 Q HN 0.331 nan 8.270 nan 0.000 0.426 120 L N -0.175 121.047 121.223 -0.002 0.000 2.042 120 L HA -0.133 4.208 4.340 0.003 0.000 0.210 120 L C 2.025 178.881 176.870 -0.024 0.000 1.076 120 L CA 1.740 56.558 54.840 -0.037 0.000 0.749 120 L CB -0.929 41.072 42.059 -0.097 0.000 0.893 120 L HN 0.468 nan 8.230 nan 0.000 0.432 121 L N -0.192 121.027 121.223 -0.006 0.000 2.046 121 L HA -0.061 4.281 4.340 0.003 0.000 0.208 121 L C 2.487 179.431 176.870 0.123 0.000 1.077 121 L CA 2.104 56.975 54.840 0.051 0.000 0.747 121 L CB -1.230 40.857 42.059 0.047 0.000 0.896 121 L HN 0.271 nan 8.230 nan 0.000 0.432 122 A N -0.531 122.332 122.820 0.072 0.000 1.858 122 A HA -0.224 4.098 4.320 0.003 0.000 0.216 122 A C 2.014 179.592 177.584 -0.009 0.000 1.190 122 A CA 1.952 53.990 52.037 0.002 0.000 0.617 122 A CB -0.961 17.946 19.000 -0.154 0.000 0.827 122 A HN 0.556 nan 8.150 nan 0.000 0.443 123 D N 0.112 120.499 120.400 -0.022 0.000 2.117 123 D HA -0.118 4.524 4.640 0.003 0.000 0.197 123 D C 1.955 178.257 176.300 0.003 0.000 0.987 123 D CA 1.081 55.070 54.000 -0.017 0.000 0.829 123 D CB -0.429 40.379 40.800 0.012 0.000 0.961 123 D HN 0.451 nan 8.370 nan 0.000 0.460 124 L N 0.400 121.628 121.223 0.009 0.000 2.131 124 L HA -0.141 4.201 4.340 0.003 0.000 0.210 124 L C 2.477 179.353 176.870 0.010 0.000 1.092 124 L CA 0.592 55.433 54.840 0.002 0.000 0.759 124 L CB -0.200 41.851 42.059 -0.012 0.000 0.903 124 L HN -0.047 nan 8.230 nan 0.000 0.435 125 V N -0.799 119.142 119.914 0.045 0.000 2.446 125 V HA -0.195 3.927 4.120 0.003 0.000 0.244 125 V C 2.274 178.356 176.094 -0.020 0.000 1.039 125 V CA 1.493 63.796 62.300 0.006 0.000 1.045 125 V CB -0.182 31.651 31.823 0.016 0.000 0.681 125 V HN 0.361 nan 8.190 nan 0.000 0.459 126 M N 0.393 119.998 119.600 0.008 0.000 2.349 126 M HA -0.018 4.464 4.480 0.003 0.000 0.266 126 M C 1.327 177.620 176.300 -0.011 0.000 1.076 126 M CA 1.105 56.398 55.300 -0.013 0.000 1.126 126 M CB -0.253 32.326 32.600 -0.036 0.000 1.392 126 M HN 0.321 nan 8.290 nan 0.000 0.440 127 N N -0.127 118.570 118.700 -0.006 0.000 2.322 127 N HA 0.087 4.829 4.740 0.003 0.000 0.194 127 N C -0.327 175.183 175.510 -0.000 0.000 1.126 127 N CA 0.157 53.208 53.050 0.002 0.000 0.845 127 N CB 0.260 38.753 38.487 0.010 0.000 0.976 127 N HN 0.027 nan 8.380 nan 0.000 0.475 128 S N 0.520 116.215 115.700 -0.009 0.000 2.523 128 S HA 0.131 4.603 4.470 0.003 0.000 0.275 128 S C 1.187 175.780 174.600 -0.012 0.000 1.281 128 S CA -0.431 57.763 58.200 -0.011 0.000 1.050 128 S CB 1.653 64.841 63.200 -0.021 0.000 0.937 128 S HN 0.194 nan 8.310 nan 0.000 0.492 129 E N 1.353 121.549 120.200 -0.006 0.000 2.150 129 E HA -0.083 4.269 4.350 0.003 0.000 0.193 129 E C 0.275 176.868 176.600 -0.012 0.000 0.985 129 E CA 0.869 57.265 56.400 -0.006 0.000 0.814 129 E CB 0.268 29.968 29.700 -0.001 0.000 0.752 129 E HN 0.539 nan 8.360 nan 0.000 0.466 130 E N 0.580 120.771 120.200 -0.015 0.000 2.235 130 E HA 0.259 4.611 4.350 0.003 0.000 0.265 130 E C -0.504 176.077 176.600 -0.032 0.000 0.940 130 E CA -0.510 55.878 56.400 -0.021 0.000 0.819 130 E CB 1.378 31.067 29.700 -0.018 0.000 1.206 130 E HN -0.033 nan 8.360 nan 0.000 0.409 131 K N 0.304 120.681 120.400 -0.038 0.000 2.336 131 K HA 0.245 4.567 4.320 0.003 0.000 0.262 131 K C -0.316 176.251 176.600 -0.054 0.000 0.992 131 K CA -0.147 56.107 56.287 -0.055 0.000 0.927 131 K CB 0.598 33.064 32.500 -0.056 0.000 0.956 131 K HN 0.140 nan 8.250 nan 0.000 0.495 132 V N 1.607 121.478 119.914 -0.072 0.000 2.604 132 V HA 0.180 4.302 4.120 0.003 0.000 0.305 132 V C -0.253 175.805 176.094 -0.060 0.000 1.043 132 V CA -0.834 61.429 62.300 -0.062 0.000 0.888 132 V CB 2.029 33.815 31.823 -0.061 0.000 0.995 132 V HN 0.752 nan 8.190 nan 0.000 0.429 133 T N 5.888 120.420 114.554 -0.037 0.000 2.767 133 T HA 0.601 4.952 4.350 0.003 0.000 0.288 133 T C -0.155 174.541 174.700 -0.007 0.000 0.963 133 T CA -0.007 62.083 62.100 -0.016 0.000 1.019 133 T CB 0.476 69.344 68.868 -0.000 0.000 0.923 133 T HN 0.385 nan 8.240 nan 0.000 0.468 134 I N 2.405 122.981 120.570 0.010 0.000 2.321 134 I HA 0.299 4.471 4.170 0.003 0.000 0.291 134 I C 0.235 176.377 176.117 0.042 0.000 0.998 134 I CA -0.638 60.679 61.300 0.029 0.000 1.227 134 I CB 1.102 39.138 38.000 0.060 0.000 1.368 134 I HN 0.579 nan 8.210 nan 0.000 0.466 135 C N 8.087 127.406 119.300 0.031 0.000 2.223 135 C HA 0.521 4.983 4.460 0.003 0.000 0.324 135 C C 0.180 175.194 174.990 0.039 0.000 1.196 135 C CA -0.313 58.728 59.018 0.039 0.000 1.628 135 C CB -0.409 27.343 27.740 0.019 0.000 2.229 135 C HN 0.549 nan 8.230 nan 0.000 0.486 136 V N 7.057 127.002 119.914 0.051 0.000 2.350 136 V HA 0.383 4.505 4.120 0.003 0.000 0.276 136 V C 1.116 177.241 176.094 0.051 0.000 1.028 136 V CA 0.071 62.398 62.300 0.046 0.000 0.860 136 V CB 1.255 33.106 31.823 0.047 0.000 0.990 136 V HN 0.946 nan 8.190 nan 0.000 0.453 137 T N 0.342 114.918 114.554 0.036 0.000 3.040 137 T HA 0.382 4.734 4.350 0.003 0.000 0.266 137 T C 0.721 175.420 174.700 -0.002 0.000 1.005 137 T CA 0.398 62.516 62.100 0.030 0.000 0.906 137 T CB 0.647 69.524 68.868 0.016 0.000 1.082 137 T HN 0.733 nan 8.240 nan 0.000 0.531 138 G N 1.595 110.383 108.800 -0.020 0.000 3.107 138 G HA2 0.711 4.673 3.960 0.003 0.000 0.232 138 G HA3 0.711 4.673 3.960 0.003 0.000 0.232 138 G C -3.005 171.891 174.900 -0.008 0.000 1.339 138 G CA -1.982 43.069 45.100 -0.082 0.000 1.033 138 G HN 0.056 nan 8.290 nan 0.000 0.567 139 P HA 0.229 nan 4.420 nan 0.000 0.273 139 P C 0.395 177.759 177.300 0.107 0.000 1.250 139 P CA -0.245 62.923 63.100 0.115 0.000 0.793 139 P CB 0.810 32.621 31.700 0.185 0.000 1.011 140 L N 0.291 121.608 121.223 0.155 0.000 2.629 140 L HA 0.023 4.365 4.340 0.003 0.000 0.230 140 L C 1.694 178.639 176.870 0.124 0.000 1.151 140 L CA 0.429 55.333 54.840 0.106 0.000 0.924 140 L CB -0.523 41.578 42.059 0.069 0.000 1.137 140 L HN 0.335 nan 8.230 nan 0.000 0.457 141 S N 0.372 116.178 115.700 0.177 0.000 2.387 141 S HA -0.161 4.310 4.470 0.003 0.000 0.230 141 S C 1.653 176.342 174.600 0.149 0.000 1.035 141 S CA 1.462 59.776 58.200 0.191 0.000 1.014 141 S CB -0.199 63.175 63.200 0.289 0.000 0.836 141 S HN 0.576 nan 8.310 nan 0.000 0.466 142 N N 0.999 119.754 118.700 0.092 0.000 2.250 142 N HA 0.031 4.773 4.740 0.003 0.000 0.181 142 N C 1.712 177.280 175.510 0.096 0.000 1.017 142 N CA 0.773 53.857 53.050 0.057 0.000 0.866 142 N CB -0.446 38.031 38.487 -0.016 0.000 0.985 142 N HN 0.240 nan 8.380 nan 0.000 0.429 143 V N 1.754 121.725 119.914 0.095 0.000 2.548 143 V HA -0.079 4.043 4.120 0.003 0.000 0.249 143 V C 2.450 178.597 176.094 0.088 0.000 1.055 143 V CA 1.506 63.875 62.300 0.114 0.000 1.065 143 V CB -0.755 31.154 31.823 0.144 0.000 0.681 143 V HN 0.253 nan 8.190 nan 0.000 0.462 144 A N -0.969 121.914 122.820 0.106 0.000 1.930 144 A HA -0.254 4.068 4.320 0.003 0.000 0.217 144 A C 1.944 179.597 177.584 0.115 0.000 1.175 144 A CA 1.694 53.791 52.037 0.098 0.000 0.627 144 A CB -0.812 18.252 19.000 0.105 0.000 0.815 144 A HN 0.719 nan 8.150 nan 0.000 0.443 145 W N 0.265 121.534 121.300 -0.051 0.000 2.355 145 W HA -0.246 4.416 4.660 0.003 0.000 0.309 145 W C 2.296 178.747 176.519 -0.114 0.000 1.206 145 W CA 2.075 59.385 57.345 -0.059 0.000 1.284 145 W CB -0.578 28.859 29.460 -0.039 0.000 1.145 145 W HN 0.356 nan 8.180 nan 0.000 0.502 146 C N 0.294 119.661 119.300 0.111 0.000 2.413 146 C HA -0.210 4.252 4.460 0.003 0.000 0.276 146 C C 2.678 177.452 174.990 -0.360 0.000 1.248 146 C CA 1.232 60.045 59.018 -0.342 0.000 1.742 146 C CB -1.518 25.448 27.740 -1.290 0.000 2.017 146 C HN 0.376 nan 8.230 nan 0.000 0.481 147 I N 1.043 121.509 120.570 -0.173 0.000 2.142 147 I HA -0.200 3.972 4.170 0.003 0.000 0.240 147 I C 2.242 178.329 176.117 -0.049 0.000 1.078 147 I CA 1.664 62.984 61.300 0.033 0.000 1.343 147 I CB -0.647 37.408 38.000 0.092 0.000 1.046 147 I HN 0.297 nan 8.210 nan 0.000 0.405 148 D N 0.929 121.259 120.400 -0.116 0.000 2.104 148 D HA -0.187 4.455 4.640 0.003 0.000 0.194 148 D C 2.170 178.286 176.300 -0.306 0.000 0.994 148 D CA 1.422 55.315 54.000 -0.178 0.000 0.830 148 D CB -0.184 40.506 40.800 -0.183 0.000 0.959 148 D HN 0.121 nan 8.370 nan 0.000 0.452 149 K N -0.669 119.427 120.400 -0.506 0.000 2.116 149 K HA -0.020 4.302 4.320 0.003 0.000 0.203 149 K C 1.504 177.683 176.600 -0.702 0.000 1.052 149 K CA 0.842 56.685 56.287 -0.740 0.000 0.952 149 K CB -0.170 31.575 32.500 -1.259 0.000 0.729 149 K HN 0.299 nan 8.250 nan 0.000 0.446 150 Y N -1.373 118.786 120.300 -0.236 0.000 2.426 150 Y HA 0.288 4.840 4.550 0.003 0.000 0.249 150 Y C 1.361 177.264 175.900 0.005 0.000 1.103 150 Y CA 0.033 58.084 58.100 -0.082 0.000 1.256 150 Y CB 0.439 38.892 38.460 -0.012 0.000 1.208 150 Y HN 0.127 nan 8.280 nan 0.000 0.519 151 G N 1.137 110.016 108.800 0.131 0.000 2.611 151 G HA2 -0.436 3.525 3.960 0.003 0.000 0.301 151 G HA3 -0.436 3.525 3.960 0.003 0.000 0.301 151 G C 1.246 176.253 174.900 0.178 0.000 1.233 151 G CA 0.686 45.858 45.100 0.122 0.000 0.993 151 G HN 0.303 nan 8.290 nan 0.000 0.553 152 E N 0.612 120.876 120.200 0.108 0.000 2.209 152 E HA -0.146 4.205 4.350 0.003 0.000 0.196 152 E C 2.760 179.416 176.600 0.094 0.000 0.993 152 E CA 1.876 58.325 56.400 0.082 0.000 0.819 152 E CB -0.237 29.490 29.700 0.046 0.000 0.745 152 E HN 0.374 nan 8.360 nan 0.000 0.477 153 K N -0.437 120.045 120.400 0.136 0.000 2.209 153 K HA -0.118 4.204 4.320 0.003 0.000 0.204 153 K C 1.745 178.437 176.600 0.153 0.000 1.048 153 K CA 1.210 57.578 56.287 0.136 0.000 0.940 153 K CB -0.557 32.054 32.500 0.184 0.000 0.729 153 K HN 0.351 nan 8.250 nan 0.000 0.451 154 F N 1.334 121.314 119.950 0.050 0.000 2.208 154 F HA -0.064 4.465 4.527 0.003 0.000 0.282 154 F C 2.615 178.423 175.800 0.014 0.000 1.071 154 F CA 1.828 59.838 58.000 0.016 0.000 1.228 154 F CB -0.896 38.138 39.000 0.056 0.000 1.088 154 F HN 0.199 nan 8.300 nan 0.000 0.512 155 T N -1.138 113.363 114.554 -0.088 0.000 2.737 155 T HA -0.224 4.128 4.350 0.003 0.000 0.269 155 T C 2.175 176.764 174.700 -0.186 0.000 1.040 155 T CA 1.766 63.740 62.100 -0.211 0.000 1.142 155 T CB -1.397 67.470 68.868 -0.002 0.000 0.861 155 T HN 0.411 nan 8.240 nan 0.000 0.456 156 S N 1.336 116.977 115.700 -0.099 0.000 2.469 156 S HA -0.004 4.468 4.470 0.003 0.000 0.238 156 S C 1.828 176.364 174.600 -0.106 0.000 0.998 156 S CA 0.357 58.512 58.200 -0.074 0.000 0.957 156 S CB -0.352 62.829 63.200 -0.031 0.000 0.764 156 S HN 0.441 nan 8.310 nan 0.000 0.514 157 K N 1.001 121.298 120.400 -0.171 0.000 2.393 157 K HA 0.309 4.631 4.320 0.003 0.000 0.193 157 K C -0.042 176.429 176.600 -0.216 0.000 1.026 157 K CA 0.052 56.237 56.287 -0.170 0.000 1.064 157 K CB 0.230 32.632 32.500 -0.164 0.000 0.833 157 K HN 0.319 nan 8.250 nan 0.000 0.521 158 V N 2.463 122.206 119.914 -0.286 0.000 2.432 158 V HA 0.023 4.145 4.120 0.003 0.000 0.271 158 V C 1.611 177.626 176.094 -0.131 0.000 1.046 158 V CA -0.086 62.063 62.300 -0.252 0.000 0.945 158 V CB 1.406 33.032 31.823 -0.327 0.000 0.992 158 V HN 0.164 nan 8.190 nan 0.000 0.471 159 E N 4.471 124.617 120.200 -0.090 0.000 2.015 159 E HA -0.104 4.248 4.350 0.003 0.000 0.191 159 E C 0.650 177.231 176.600 -0.031 0.000 0.991 159 E CA 1.700 58.069 56.400 -0.052 0.000 0.802 159 E CB 0.273 29.951 29.700 -0.037 0.000 0.759 159 E HN 0.905 nan 8.360 nan 0.000 0.447 160 E N -2.386 117.804 120.200 -0.017 0.000 2.388 160 E HA 0.326 4.678 4.350 0.003 0.000 0.281 160 E C -1.528 175.092 176.600 0.033 0.000 1.046 160 E CA -0.832 55.580 56.400 0.019 0.000 0.825 160 E CB 0.578 30.309 29.700 0.052 0.000 1.243 160 E HN 0.034 nan 8.360 nan 0.000 0.438 161 C N 2.089 121.419 119.300 0.050 0.000 2.255 161 C HA 0.509 4.970 4.460 0.003 0.000 0.326 161 C C -0.245 174.802 174.990 0.094 0.000 1.258 161 C CA -0.364 58.686 59.018 0.054 0.000 1.676 161 C CB 0.368 28.124 27.740 0.025 0.000 2.314 161 C HN 0.459 nan 8.230 nan 0.000 0.509 162 V N 6.718 126.701 119.914 0.115 0.000 2.311 162 V HA 0.425 4.547 4.120 0.003 0.000 0.275 162 V C -0.006 176.176 176.094 0.146 0.000 1.022 162 V CA -0.047 62.356 62.300 0.172 0.000 0.830 162 V CB 0.651 32.607 31.823 0.223 0.000 1.012 162 V HN 0.693 nan 8.190 nan 0.000 0.452 163 I N 5.328 126.002 120.570 0.173 0.000 2.441 163 I HA 0.480 4.652 4.170 0.003 0.000 0.295 163 I C -0.037 176.215 176.117 0.225 0.000 0.994 163 I CA -0.502 60.893 61.300 0.159 0.000 1.144 163 I CB 1.773 39.843 38.000 0.116 0.000 1.314 163 I HN 0.428 nan 8.210 nan 0.000 0.445 164 M N 5.553 125.258 119.600 0.175 0.000 2.080 164 M HA 0.696 5.178 4.480 0.003 0.000 0.350 164 M C -0.339 176.068 176.300 0.178 0.000 1.173 164 M CA -0.046 55.370 55.300 0.193 0.000 1.052 164 M CB 0.226 32.909 32.600 0.139 0.000 1.577 164 M HN 0.841 nan 8.290 nan 0.000 0.455 165 G N 2.355 111.271 108.800 0.193 0.000 2.358 165 G HA2 0.508 4.470 3.960 0.003 0.000 0.301 165 G HA3 0.508 4.470 3.960 0.003 0.000 0.301 165 G C -0.643 174.340 174.900 0.139 0.000 1.539 165 G CA 0.338 45.541 45.100 0.171 0.000 0.893 165 G HN 1.331 nan 8.290 nan 0.000 0.636 166 G N -1.041 107.800 108.800 0.070 0.000 2.796 166 G HA2 0.538 4.500 3.960 0.003 0.000 0.571 166 G HA3 0.538 4.500 3.960 0.003 0.000 0.571 166 G C -0.023 174.850 174.900 -0.045 0.000 1.370 166 G CA 0.725 45.814 45.100 -0.018 0.000 0.856 166 G HN 2.737 nan 8.290 nan 0.000 0.538 167 A N -1.164 121.603 122.820 -0.088 0.000 2.509 167 A HA 0.780 5.102 4.320 0.003 0.000 0.282 167 A C 0.467 177.990 177.584 -0.103 0.000 1.054 167 A CA 0.571 52.558 52.037 -0.083 0.000 0.820 167 A CB 1.325 20.272 19.000 -0.088 0.000 1.333 167 A HN 1.865 nan 8.150 nan 0.000 0.409 168 V N 1.203 121.059 119.914 -0.098 0.000 2.490 168 V HA 0.071 4.193 4.120 0.003 0.000 0.238 168 V C 1.054 177.097 176.094 -0.086 0.000 1.056 168 V CA 1.562 63.798 62.300 -0.108 0.000 1.075 168 V CB -0.120 31.634 31.823 -0.115 0.000 0.746 168 V HN 0.775 nan 8.190 nan 0.000 0.479 169 D N 0.360 120.719 120.400 -0.069 0.000 2.440 169 D HA 0.259 4.900 4.640 0.003 0.000 0.216 169 D C 0.091 176.366 176.300 -0.041 0.000 1.150 169 D CA 0.541 54.508 54.000 -0.055 0.000 0.832 169 D CB 1.332 42.102 40.800 -0.050 0.000 0.992 169 D HN 0.447 nan 8.370 nan 0.000 0.502 170 V N -2.740 117.150 119.914 -0.041 0.000 3.160 170 V HA 0.606 4.728 4.120 0.003 0.000 0.310 170 V C 0.078 176.157 176.094 -0.024 0.000 1.181 170 V CA -1.249 61.036 62.300 -0.024 0.000 1.047 170 V CB 2.496 34.308 31.823 -0.018 0.000 1.068 170 V HN -0.291 nan 8.190 nan 0.000 0.441 171 R N 0.677 121.180 120.500 0.004 0.000 2.863 171 R HA 0.478 4.820 4.340 0.003 0.000 0.273 171 R C 0.724 177.012 176.300 -0.021 0.000 1.057 171 R CA 0.638 56.749 56.100 0.017 0.000 1.191 171 R CB 0.323 30.685 30.300 0.104 0.000 1.104 171 R HN 1.183 nan 8.270 nan 0.000 0.519 172 G N 0.039 108.782 108.800 -0.094 0.000 2.574 172 G HA2 0.110 4.072 3.960 0.003 0.000 0.248 172 G HA3 0.110 4.072 3.960 0.003 0.000 0.248 172 G C 0.227 174.942 174.900 -0.310 0.000 1.422 172 G CA -0.236 44.736 45.100 -0.215 0.000 1.051 172 G HN 0.665 nan 8.290 nan 0.000 0.560 173 N N -2.136 116.261 118.700 -0.506 0.000 2.167 173 N HA 0.078 4.820 4.740 0.003 0.000 0.234 173 N C -0.655 174.370 175.510 -0.808 0.000 1.312 173 N CA -0.202 52.527 53.050 -0.536 0.000 0.861 173 N CB 0.758 39.260 38.487 0.025 0.000 1.217 173 N HN 0.187 nan 8.380 nan 0.000 0.504 174 V N 1.896 121.132 119.914 -1.129 0.000 2.320 174 V HA 0.417 4.539 4.120 0.003 0.000 0.265 174 V C -1.001 174.512 176.094 -0.969 0.000 1.048 174 V CA -0.353 61.251 62.300 -1.159 0.000 0.865 174 V CB -0.593 30.251 31.823 -1.631 0.000 1.043 174 V HN 0.094 nan 8.190 nan 0.000 0.474 175 F N 6.126 126.017 119.950 -0.099 0.000 2.359 175 F HA 0.655 5.184 4.527 0.003 0.000 0.369 175 F C -0.056 175.734 175.800 -0.018 0.000 1.084 175 F CA -0.462 57.508 58.000 -0.051 0.000 1.096 175 F CB 0.906 39.931 39.000 0.040 0.000 1.335 175 F HN 0.215 nan 8.300 nan 0.000 0.457 176 L N 3.297 124.548 121.223 0.047 0.000 2.309 176 L HA 0.512 4.854 4.340 0.003 0.000 0.261 176 L C -1.676 175.219 176.870 0.041 0.000 1.021 176 L CA -2.090 52.778 54.840 0.047 0.000 0.823 176 L CB 2.120 44.172 42.059 -0.011 0.000 1.366 176 L HN 0.155 nan 8.230 nan 0.000 0.423 177 P HA -0.153 nan 4.420 nan 0.000 0.217 177 P C 1.118 178.428 177.300 0.018 0.000 1.148 177 P CA 1.125 64.245 63.100 0.035 0.000 0.828 177 P CB 0.209 31.930 31.700 0.035 0.000 0.783 178 S N -2.734 112.971 115.700 0.009 0.000 2.575 178 S HA 0.084 4.555 4.470 0.003 0.000 0.215 178 S C 0.848 175.432 174.600 -0.025 0.000 0.966 178 S CA 0.053 58.253 58.200 -0.001 0.000 0.911 178 S CB -1.125 62.081 63.200 0.010 0.000 0.780 178 S HN 0.223 nan 8.310 nan 0.000 0.514 179 T N -0.253 114.268 114.554 -0.054 0.000 2.949 179 T HA 0.539 4.891 4.350 0.003 0.000 0.287 179 T C -0.188 174.476 174.700 -0.060 0.000 1.034 179 T CA -0.293 61.743 62.100 -0.107 0.000 1.018 179 T CB 1.648 70.352 68.868 -0.274 0.000 1.135 179 T HN 0.119 nan 8.240 nan 0.000 0.532 180 D N -1.519 118.837 120.400 -0.074 0.000 2.402 180 D HA 0.241 4.883 4.640 0.003 0.000 0.216 180 D C 1.490 177.793 176.300 0.005 0.000 1.128 180 D CA 0.130 54.117 54.000 -0.023 0.000 0.833 180 D CB -0.611 40.171 40.800 -0.031 0.000 0.971 180 D HN 1.214 nan 8.370 nan 0.000 0.503 181 G N 0.657 109.424 108.800 -0.055 0.000 2.153 181 G HA2 -0.357 3.605 3.960 0.003 0.000 0.252 181 G HA3 -0.357 3.605 3.960 0.003 0.000 0.252 181 G C 1.037 175.841 174.900 -0.160 0.000 0.994 181 G CA 1.088 46.140 45.100 -0.080 0.000 0.698 181 G HN 0.614 nan 8.290 nan 0.000 0.521 182 T N -3.175 111.273 114.554 -0.177 0.000 3.037 182 T HA 0.652 5.004 4.350 0.003 0.000 0.251 182 T C 1.294 175.869 174.700 -0.207 0.000 1.079 182 T CA 1.391 63.401 62.100 -0.150 0.000 1.067 182 T CB 0.510 69.315 68.868 -0.106 0.000 0.948 182 T HN 1.571 nan 8.240 nan 0.000 0.496 183 A N 1.262 123.900 122.820 -0.304 0.000 2.293 183 A HA 0.620 4.942 4.320 0.003 0.000 0.302 183 A C 0.126 177.478 177.584 -0.386 0.000 1.119 183 A CA -0.697 51.156 52.037 -0.308 0.000 0.823 183 A CB 0.708 19.514 19.000 -0.325 0.000 1.097 183 A HN 0.321 nan 8.150 nan 0.000 0.491 184 E N 0.946 120.993 120.200 -0.254 0.000 2.214 184 E HA 0.152 4.504 4.350 0.003 0.000 0.274 184 E C -0.002 176.498 176.600 -0.167 0.000 0.977 184 E CA -0.671 55.605 56.400 -0.206 0.000 0.827 184 E CB 0.793 30.442 29.700 -0.086 0.000 1.130 184 E HN 0.729 nan 8.360 nan 0.000 0.394 185 W N 3.109 124.335 121.300 -0.124 0.000 2.318 185 W HA -0.229 4.433 4.660 0.003 0.000 0.313 185 W C 1.802 178.295 176.519 -0.043 0.000 1.221 185 W CA 1.216 58.496 57.345 -0.109 0.000 1.266 185 W CB -0.078 29.349 29.460 -0.055 0.000 1.150 185 W HN 0.563 nan 8.180 nan 0.000 0.496 186 N N -0.254 118.641 118.700 0.324 0.000 2.223 186 N HA -0.151 4.591 4.740 0.003 0.000 0.185 186 N C 1.469 177.146 175.510 0.278 0.000 1.016 186 N CA 1.433 54.683 53.050 0.333 0.000 0.863 186 N CB -0.536 38.093 38.487 0.237 0.000 0.983 186 N HN 0.082 nan 8.380 nan 0.000 0.429 187 I N -0.315 120.377 120.570 0.204 0.000 2.333 187 I HA -0.175 3.997 4.170 0.003 0.000 0.246 187 I C 2.031 178.237 176.117 0.148 0.000 1.106 187 I CA 0.629 62.041 61.300 0.186 0.000 1.411 187 I CB -1.370 36.712 38.000 0.137 0.000 1.082 187 I HN 0.074 nan 8.210 nan 0.000 0.420 188 Y N 0.322 120.584 120.300 -0.065 0.000 2.315 188 Y HA -0.288 4.264 4.550 0.003 0.000 0.288 188 Y C 2.544 178.401 175.900 -0.072 0.000 1.154 188 Y CA 1.336 59.325 58.100 -0.184 0.000 1.229 188 Y CB -0.511 37.651 38.460 -0.497 0.000 0.980 188 Y HN 0.185 nan 8.280 nan 0.000 0.540 189 W N 1.178 122.390 121.300 -0.147 0.000 2.363 189 W HA -0.135 4.526 4.660 0.003 0.000 0.296 189 W C 0.268 176.712 176.519 -0.124 0.000 1.212 189 W CA 2.121 59.385 57.345 -0.135 0.000 1.260 189 W CB 0.125 29.621 29.460 0.059 0.000 1.131 189 W HN 0.099 nan 8.180 nan 0.000 0.530 190 D N -2.569 117.917 120.400 0.142 0.000 2.668 190 D HA 0.147 4.789 4.640 0.003 0.000 0.247 190 D C -2.098 174.234 176.300 0.053 0.000 1.268 190 D CA -1.576 52.442 54.000 0.031 0.000 0.842 190 D CB 0.727 41.651 40.800 0.207 0.000 1.399 190 D HN -0.183 nan 8.370 nan 0.000 0.530 191 P HA -0.116 nan 4.420 nan 0.000 0.215 191 P C 1.297 178.627 177.300 0.050 0.000 1.157 191 P CA 1.724 64.834 63.100 0.017 0.000 0.874 191 P CB 0.337 32.013 31.700 -0.040 0.000 0.790 192 A N -0.824 122.008 122.820 0.019 0.000 1.940 192 A HA -0.191 4.131 4.320 0.003 0.000 0.219 192 A C 2.372 179.996 177.584 0.068 0.000 1.176 192 A CA 2.225 54.283 52.037 0.035 0.000 0.631 192 A CB -1.569 17.436 19.000 0.007 0.000 0.814 192 A HN 0.127 nan 8.150 nan 0.000 0.446 193 S N -0.446 115.302 115.700 0.081 0.000 2.383 193 S HA 0.027 4.499 4.470 0.003 0.000 0.227 193 S C 2.266 176.934 174.600 0.113 0.000 1.026 193 S CA 1.022 59.284 58.200 0.102 0.000 0.981 193 S CB -0.362 62.917 63.200 0.132 0.000 0.818 193 S HN 0.786 nan 8.310 nan 0.000 0.472 194 A N 1.680 124.590 122.820 0.149 0.000 1.898 194 A HA -0.101 4.221 4.320 0.003 0.000 0.216 194 A C 2.014 179.775 177.584 0.296 0.000 1.181 194 A CA 1.617 53.790 52.037 0.227 0.000 0.620 194 A CB -0.468 18.713 19.000 0.302 0.000 0.819 194 A HN 0.447 nan 8.150 nan 0.000 0.442 195 K N -0.797 119.736 120.400 0.221 0.000 2.026 195 K HA -0.149 4.173 4.320 0.003 0.000 0.208 195 K C 2.067 178.776 176.600 0.182 0.000 1.048 195 K CA 1.899 58.316 56.287 0.217 0.000 0.929 195 K CB -0.407 32.173 32.500 0.133 0.000 0.713 195 K HN 0.433 nan 8.250 nan 0.000 0.439 196 T N 0.923 115.547 114.554 0.116 0.000 2.665 196 T HA -0.153 4.199 4.350 0.003 0.000 0.268 196 T C 1.879 176.612 174.700 0.056 0.000 1.035 196 T CA 1.715 63.860 62.100 0.075 0.000 1.151 196 T CB -0.229 68.673 68.868 0.058 0.000 0.862 196 T HN 0.023 nan 8.240 nan 0.000 0.438 197 V N 0.483 120.410 119.914 0.023 0.000 2.261 197 V HA -0.106 4.016 4.120 0.003 0.000 0.246 197 V C 2.070 178.091 176.094 -0.123 0.000 1.047 197 V CA 1.681 63.927 62.300 -0.089 0.000 1.015 197 V CB -0.785 30.900 31.823 -0.230 0.000 0.642 197 V HN 0.457 nan 8.190 nan 0.000 0.446 198 F N 1.011 121.009 119.950 0.080 0.000 2.451 198 F HA 0.035 4.564 4.527 0.003 0.000 0.299 198 F C 2.198 178.028 175.800 0.051 0.000 1.101 198 F CA 1.114 59.166 58.000 0.086 0.000 1.436 198 F CB -0.431 38.641 39.000 0.120 0.000 1.074 198 F HN 0.253 nan 8.300 nan 0.000 0.553 199 G N -1.792 107.101 108.800 0.155 0.000 2.887 199 G HA2 -0.088 3.874 3.960 0.003 0.000 0.211 199 G HA3 -0.088 3.874 3.960 0.003 0.000 0.211 199 G C 0.073 174.875 174.900 -0.163 0.000 1.152 199 G CA -0.086 44.955 45.100 -0.099 0.000 0.769 199 G HN 0.295 nan 8.290 nan 0.000 0.541 200 C N 3.878 123.144 119.300 -0.056 0.000 2.663 200 C HA 0.431 4.893 4.460 0.003 0.000 0.398 200 C C -1.378 173.578 174.990 -0.057 0.000 1.356 200 C CA -2.147 56.844 59.018 -0.044 0.000 1.629 200 C CB 0.224 27.967 27.740 0.005 0.000 2.402 200 C HN 0.275 nan 8.230 nan 0.000 0.598 201 P HA 0.361 nan 4.420 nan 0.000 0.278 201 P C 0.603 177.894 177.300 -0.016 0.000 1.258 201 P CA 1.073 64.140 63.100 -0.053 0.000 0.811 201 P CB 0.976 32.637 31.700 -0.065 0.000 1.063 202 G N -0.260 108.537 108.800 -0.004 0.000 2.205 202 G HA2 -0.234 3.728 3.960 0.003 0.000 0.261 202 G HA3 -0.234 3.728 3.960 0.003 0.000 0.261 202 G C -0.391 174.510 174.900 0.001 0.000 0.980 202 G CA 0.277 45.378 45.100 0.002 0.000 0.632 202 G HN 0.636 nan 8.290 nan 0.000 0.533 203 L N 0.806 122.034 121.223 0.009 0.000 2.333 203 L HA 0.765 5.107 4.340 0.003 0.000 0.280 203 L C 0.398 177.294 176.870 0.043 0.000 1.004 203 L CA -1.211 53.635 54.840 0.009 0.000 0.820 203 L CB 1.446 43.513 42.059 0.013 0.000 1.247 203 L HN 0.252 nan 8.230 nan 0.000 0.416 204 R N 4.719 125.251 120.500 0.053 0.000 2.265 204 R HA 0.538 4.880 4.340 0.003 0.000 0.314 204 R C -0.857 175.518 176.300 0.125 0.000 1.053 204 R CA -0.407 55.764 56.100 0.118 0.000 0.931 204 R CB 0.551 30.902 30.300 0.084 0.000 1.024 204 R HN 0.688 nan 8.270 nan 0.000 0.457 205 R N 4.506 125.128 120.500 0.203 0.000 2.534 205 R HA 0.451 4.793 4.340 0.003 0.000 0.301 205 R C -0.730 175.727 176.300 0.261 0.000 0.961 205 R CA -0.826 55.379 56.100 0.176 0.000 0.871 205 R CB 1.698 32.071 30.300 0.122 0.000 1.170 205 R HN 0.447 nan 8.270 nan 0.000 0.446 206 I N 3.746 124.429 120.570 0.188 0.000 2.378 206 I HA 0.342 4.514 4.170 0.003 0.000 0.291 206 I C -0.199 175.995 176.117 0.128 0.000 0.992 206 I CA -0.508 60.870 61.300 0.130 0.000 1.154 206 I CB 1.658 39.695 38.000 0.063 0.000 1.315 206 I HN 0.656 nan 8.210 nan 0.000 0.448 207 M N 6.800 126.426 119.600 0.043 0.000 2.125 207 M HA 0.443 4.925 4.480 0.003 0.000 0.321 207 M C -1.761 174.469 176.300 -0.116 0.000 0.983 207 M CA -0.473 54.882 55.300 0.090 0.000 0.934 207 M CB 1.129 33.838 32.600 0.181 0.000 1.542 207 M HN 0.314 nan 8.290 nan 0.000 0.424 208 F N 3.865 123.830 119.950 0.026 0.000 2.384 208 F HA 0.294 4.822 4.527 0.003 0.000 0.359 208 F C 0.833 176.656 175.800 0.040 0.000 1.143 208 F CA -0.232 57.772 58.000 0.007 0.000 1.216 208 F CB 0.550 39.552 39.000 0.002 0.000 1.512 208 F HN 0.587 nan 8.300 nan 0.000 0.573 209 S N 1.691 117.426 115.700 0.059 0.000 2.661 209 S HA 0.357 4.829 4.470 0.003 0.000 0.265 209 S C 1.311 175.946 174.600 0.058 0.000 1.225 209 S CA -0.819 57.410 58.200 0.049 0.000 0.986 209 S CB 0.791 63.975 63.200 -0.027 0.000 1.008 209 S HN 0.551 nan 8.310 nan 0.000 0.565 210 L N 0.323 121.565 121.223 0.031 0.000 2.265 210 L HA -0.125 4.217 4.340 0.003 0.000 0.215 210 L C 1.824 178.681 176.870 -0.021 0.000 1.117 210 L CA 1.233 56.084 54.840 0.018 0.000 0.782 210 L CB -1.159 40.893 42.059 -0.013 0.000 0.914 210 L HN 0.663 nan 8.230 nan 0.000 0.441 211 D N 0.044 120.428 120.400 -0.028 0.000 2.149 211 D HA -0.213 4.429 4.640 0.003 0.000 0.194 211 D C 2.308 178.590 176.300 -0.031 0.000 1.001 211 D CA 1.922 55.899 54.000 -0.039 0.000 0.849 211 D CB -0.043 40.723 40.800 -0.057 0.000 0.939 211 D HN 0.415 nan 8.370 nan 0.000 0.449 212 S N -0.940 114.748 115.700 -0.020 0.000 2.441 212 S HA -0.081 4.391 4.470 0.003 0.000 0.224 212 S C 2.068 176.698 174.600 0.050 0.000 1.043 212 S CA 1.002 59.209 58.200 0.011 0.000 0.948 212 S CB -0.759 62.431 63.200 -0.018 0.000 0.810 212 S HN 0.352 nan 8.310 nan 0.000 0.504 213 T N 0.717 115.312 114.554 0.068 0.000 2.915 213 T HA -0.011 4.340 4.350 0.003 0.000 0.269 213 T C 1.594 176.213 174.700 -0.135 0.000 1.071 213 T CA 1.265 63.373 62.100 0.012 0.000 1.132 213 T CB -0.748 68.199 68.868 0.132 0.000 0.878 213 T HN 0.258 nan 8.240 nan 0.000 0.479 214 N N 1.971 120.572 118.700 -0.165 0.000 2.364 214 N HA -0.056 4.685 4.740 0.003 0.000 0.183 214 N C 1.863 177.395 175.510 0.035 0.000 1.022 214 N CA 1.699 54.621 53.050 -0.212 0.000 0.883 214 N CB -0.564 37.851 38.487 -0.119 0.000 0.965 214 N HN 0.822 nan 8.380 nan 0.000 0.438 215 T N -2.723 111.847 114.554 0.027 0.000 3.219 215 T HA 0.228 4.579 4.350 0.003 0.000 0.249 215 T C 0.307 175.037 174.700 0.050 0.000 1.099 215 T CA -0.134 61.995 62.100 0.049 0.000 0.988 215 T CB -0.205 68.684 68.868 0.035 0.000 0.999 215 T HN -0.171 nan 8.240 nan 0.000 0.550 216 V N 2.900 122.847 119.914 0.055 0.000 2.666 216 V HA 0.366 4.488 4.120 0.003 0.000 0.261 216 V C -2.551 173.524 176.094 -0.031 0.000 0.892 216 V CA -1.832 60.476 62.300 0.014 0.000 0.937 216 V CB 0.985 32.798 31.823 -0.017 0.000 1.063 216 V HN 0.295 nan 8.190 nan 0.000 0.494 217 P HA 0.281 nan 4.420 nan 0.000 0.274 217 P C -0.269 176.791 177.300 -0.400 0.000 1.237 217 P CA -0.113 62.776 63.100 -0.352 0.000 0.793 217 P CB 1.950 33.426 31.700 -0.373 0.000 0.977 218 V N 3.930 123.511 119.914 -0.555 0.000 2.387 218 V HA 0.198 4.320 4.120 0.003 0.000 0.260 218 V C 0.827 176.741 176.094 -0.301 0.000 1.054 218 V CA -0.012 61.971 62.300 -0.528 0.000 0.967 218 V CB -0.572 30.833 31.823 -0.698 0.000 1.036 218 V HN 0.454 nan 8.190 nan 0.000 0.481 219 R N 2.999 123.408 120.500 -0.151 0.000 2.562 219 R HA 0.468 4.810 4.340 0.003 0.000 0.298 219 R C 1.191 177.522 176.300 0.051 0.000 0.961 219 R CA -0.556 55.514 56.100 -0.050 0.000 0.881 219 R CB 1.738 32.018 30.300 -0.034 0.000 1.159 219 R HN 0.628 nan 8.270 nan 0.000 0.450 220 S N 3.246 118.963 115.700 0.029 0.000 2.368 220 S HA -0.157 4.315 4.470 0.003 0.000 0.226 220 S C -0.954 173.692 174.600 0.077 0.000 1.044 220 S CA 1.765 59.997 58.200 0.052 0.000 1.062 220 S CB -0.703 62.513 63.200 0.027 0.000 0.931 220 S HN 0.514 nan 8.310 nan 0.000 0.440 221 P HA -0.155 nan 4.420 nan 0.000 0.216 221 P C 1.273 178.626 177.300 0.089 0.000 1.153 221 P CA 1.156 64.294 63.100 0.064 0.000 0.858 221 P CB -0.094 31.642 31.700 0.059 0.000 0.789 222 Y N 0.257 120.574 120.300 0.030 0.000 2.163 222 Y HA -0.175 4.377 4.550 0.003 0.000 0.288 222 Y C 2.088 178.080 175.900 0.154 0.000 1.136 222 Y CA 1.260 59.390 58.100 0.050 0.000 1.147 222 Y CB -0.989 37.506 38.460 0.058 0.000 0.987 222 Y HN -0.303 nan 8.280 nan 0.000 0.509 223 V N 0.861 120.899 119.914 0.206 0.000 2.392 223 V HA -0.359 3.762 4.120 0.003 0.000 0.249 223 V C 2.176 178.401 176.094 0.218 0.000 1.059 223 V CA 2.354 64.829 62.300 0.292 0.000 1.051 223 V CB -0.791 31.184 31.823 0.253 0.000 0.658 223 V HN 0.476 nan 8.190 nan 0.000 0.455 224 Q N -0.571 119.281 119.800 0.086 0.000 2.291 224 Q HA -0.143 4.199 4.340 0.003 0.000 0.206 224 Q C 2.363 178.351 176.000 -0.019 0.000 0.976 224 Q CA 0.925 56.756 55.803 0.047 0.000 0.875 224 Q CB -0.189 28.563 28.738 0.024 0.000 0.927 224 Q HN 0.586 nan 8.270 nan 0.000 0.450 225 R N -0.440 119.970 120.500 -0.149 0.000 2.241 225 R HA -0.094 4.247 4.340 0.003 0.000 0.224 225 R C 1.341 177.424 176.300 -0.361 0.000 1.101 225 R CA 0.736 56.664 56.100 -0.287 0.000 0.995 225 R CB -0.070 29.963 30.300 -0.444 0.000 0.870 225 R HN 0.261 nan 8.270 nan 0.000 0.463 226 F N -0.416 119.427 119.950 -0.179 0.000 2.502 226 F HA 0.024 4.553 4.527 0.003 0.000 0.298 226 F C 2.367 178.130 175.800 -0.062 0.000 1.111 226 F CA 0.886 58.809 58.000 -0.128 0.000 1.445 226 F CB -0.220 38.708 39.000 -0.120 0.000 1.081 226 F HN 0.088 nan 8.300 nan 0.000 0.558 227 G N -0.442 108.399 108.800 0.069 0.000 2.534 227 G HA2 -0.152 3.810 3.960 0.003 0.000 0.217 227 G HA3 -0.152 3.810 3.960 0.003 0.000 0.217 227 G C 1.409 176.318 174.900 0.015 0.000 1.128 227 G CA 0.264 45.391 45.100 0.044 0.000 0.784 227 G HN 0.348 nan 8.290 nan 0.000 0.542 228 E N -0.208 119.978 120.200 -0.023 0.000 2.427 228 E HA -0.004 4.347 4.350 0.003 0.000 0.196 228 E C 1.158 177.776 176.600 0.030 0.000 1.028 228 E CA 0.428 56.815 56.400 -0.023 0.000 0.864 228 E CB 0.137 29.794 29.700 -0.071 0.000 0.813 228 E HN 0.495 nan 8.360 nan 0.000 0.514 229 Q N -0.100 119.742 119.800 0.070 0.000 2.233 229 Q HA 0.073 4.415 4.340 0.003 0.000 0.340 229 Q C 0.580 176.717 176.000 0.229 0.000 0.899 229 Q CA -0.050 55.889 55.803 0.226 0.000 1.139 229 Q CB 0.839 29.708 28.738 0.219 0.000 1.273 229 Q HN 0.156 nan 8.270 nan 0.000 0.431 230 T N -2.291 112.322 114.554 0.098 0.000 3.098 230 T HA -0.122 4.230 4.350 0.003 0.000 0.266 230 T C 1.341 176.032 174.700 -0.015 0.000 1.145 230 T CA 1.076 63.206 62.100 0.050 0.000 1.092 230 T CB -0.170 68.708 68.868 0.017 0.000 0.908 230 T HN 0.345 nan 8.240 nan 0.000 0.526 231 N N 0.610 119.247 118.700 -0.104 0.000 2.467 231 N HA 0.035 4.777 4.740 0.003 0.000 0.184 231 N C -0.467 174.781 175.510 -0.437 0.000 1.106 231 N CA -0.127 52.742 53.050 -0.302 0.000 0.892 231 N CB -0.454 37.775 38.487 -0.430 0.000 0.969 231 N HN 0.452 nan 8.380 nan 0.000 0.454 232 F N 0.852 120.792 119.950 -0.017 0.000 2.411 232 F HA 0.407 4.936 4.527 0.003 0.000 0.352 232 F C 1.599 177.388 175.800 -0.019 0.000 1.123 232 F CA -1.012 56.978 58.000 -0.017 0.000 1.044 232 F CB 1.598 40.590 39.000 -0.012 0.000 1.135 232 F HN -0.281 nan 8.300 nan 0.000 0.461 233 L N 2.643 123.935 121.223 0.115 0.000 2.081 233 L HA -0.248 4.093 4.340 0.003 0.000 0.212 233 L C 2.042 178.935 176.870 0.038 0.000 1.080 233 L CA 1.415 56.282 54.840 0.045 0.000 0.754 233 L CB -0.475 41.592 42.059 0.013 0.000 0.893 233 L HN 0.689 nan 8.230 nan 0.000 0.433 234 L N -1.353 119.909 121.223 0.066 0.000 2.291 234 L HA -0.117 4.225 4.340 0.003 0.000 0.214 234 L C 2.523 179.398 176.870 0.008 0.000 1.120 234 L CA 0.584 55.428 54.840 0.008 0.000 0.799 234 L CB -0.334 41.725 42.059 0.001 0.000 0.925 234 L HN 0.152 nan 8.230 nan 0.000 0.446 235 S N -0.252 115.512 115.700 0.107 0.000 2.425 235 S HA 0.042 4.514 4.470 0.003 0.000 0.225 235 S C 1.956 176.602 174.600 0.076 0.000 1.024 235 S CA 0.621 58.935 58.200 0.190 0.000 0.951 235 S CB 0.021 63.387 63.200 0.276 0.000 0.796 235 S HN 0.269 nan 8.310 nan 0.000 0.498 236 I N 1.104 121.701 120.570 0.044 0.000 2.252 236 I HA -0.170 4.002 4.170 0.003 0.000 0.245 236 I C 2.269 178.341 176.117 -0.075 0.000 1.102 236 I CA 0.794 62.091 61.300 -0.005 0.000 1.385 236 I CB -0.245 37.752 38.000 -0.006 0.000 1.064 236 I HN 0.261 nan 8.210 nan 0.000 0.414 237 L N 0.567 121.732 121.223 -0.096 0.000 1.961 237 L HA -0.164 4.177 4.340 0.003 0.000 0.210 237 L C 2.401 179.127 176.870 -0.240 0.000 1.072 237 L CA 1.925 56.676 54.840 -0.150 0.000 0.749 237 L CB -0.671 41.303 42.059 -0.142 0.000 0.889 237 L HN -0.043 nan 8.230 nan 0.000 0.432 238 V N 0.344 120.056 119.914 -0.338 0.000 2.407 238 V HA -0.208 3.914 4.120 0.003 0.000 0.248 238 V C 2.589 178.231 176.094 -0.753 0.000 1.055 238 V CA 1.772 63.714 62.300 -0.597 0.000 1.049 238 V CB -1.535 29.869 31.823 -0.698 0.000 0.662 238 V HN 0.681 nan 8.190 nan 0.000 0.455 239 G N -0.808 107.571 108.800 -0.701 0.000 2.408 239 G HA2 -0.206 3.756 3.960 0.003 0.000 0.217 239 G HA3 -0.206 3.756 3.960 0.003 0.000 0.217 239 G C 1.683 176.473 174.900 -0.183 0.000 1.150 239 G CA 1.434 46.234 45.100 -0.499 0.000 0.776 239 G HN 0.478 nan 8.290 nan 0.000 0.542 240 T N 1.186 115.650 114.554 -0.150 0.000 2.812 240 T HA 0.002 4.354 4.350 0.003 0.000 0.264 240 T C 2.539 177.211 174.700 -0.047 0.000 1.042 240 T CA 0.983 63.039 62.100 -0.072 0.000 1.140 240 T CB -0.167 68.659 68.868 -0.071 0.000 0.870 240 T HN 0.171 nan 8.240 nan 0.000 0.445 241 M N -0.564 118.979 119.600 -0.096 0.000 2.159 241 M HA -0.066 4.416 4.480 0.003 0.000 0.263 241 M C 1.901 178.292 176.300 0.152 0.000 1.063 241 M CA 1.482 56.770 55.300 -0.020 0.000 1.110 241 M CB -0.265 32.272 32.600 -0.104 0.000 1.374 241 M HN 0.320 nan 8.290 nan 0.000 0.411 242 W N 0.101 121.327 121.300 -0.122 0.000 2.770 242 W HA 0.193 4.854 4.660 0.003 0.000 0.256 242 W C 2.524 178.995 176.519 -0.080 0.000 1.291 242 W CA 0.664 57.952 57.345 -0.095 0.000 1.396 242 W CB -0.881 28.522 29.460 -0.096 0.000 1.114 242 W HN 0.208 nan 8.180 nan 0.000 0.637 243 A N -0.113 122.787 122.820 0.133 0.000 1.969 243 A HA -0.174 4.148 4.320 0.003 0.000 0.218 243 A C 1.926 179.532 177.584 0.037 0.000 1.169 243 A CA 1.438 53.514 52.037 0.065 0.000 0.635 243 A CB -0.620 18.401 19.000 0.036 0.000 0.810 243 A HN 0.190 nan 8.150 nan 0.000 0.445 244 M N -1.325 118.299 119.600 0.041 0.000 2.630 244 M HA -0.059 4.423 4.480 0.003 0.000 0.254 244 M C 1.153 177.428 176.300 -0.043 0.000 1.092 244 M CA 0.455 55.764 55.300 0.016 0.000 1.087 244 M CB -0.232 32.390 32.600 0.035 0.000 1.453 244 M HN 0.471 nan 8.290 nan 0.000 0.509 245 C N -0.016 119.212 119.300 -0.120 0.000 2.906 245 C HA 0.100 4.562 4.460 0.003 0.000 0.274 245 C C 1.627 176.415 174.990 -0.337 0.000 1.257 245 C CA -0.121 58.611 59.018 -0.477 0.000 1.695 245 C CB -1.069 26.422 27.740 -0.415 0.000 1.958 245 C HN 0.493 nan 8.230 nan 0.000 0.619 246 T N -0.632 113.879 114.554 -0.071 0.000 3.579 246 T HA 0.271 4.623 4.350 0.003 0.000 0.328 246 T C -0.024 174.744 174.700 0.113 0.000 1.481 246 T CA 0.038 62.122 62.100 -0.026 0.000 1.144 246 T CB -0.568 68.291 68.868 -0.015 0.000 1.205 246 T HN 0.594 nan 8.240 nan 0.000 0.812 254 G N 0.430 109.259 108.800 0.049 0.000 3.013 254 G HA2 0.453 4.415 3.960 0.003 0.000 0.278 254 G HA3 0.453 4.415 3.960 0.003 0.000 0.278 254 G C 0.408 175.325 174.900 0.027 0.000 1.353 254 G CA 0.340 45.471 45.100 0.052 0.000 1.043 254 G HN 0.141 nan 8.290 nan 0.000 0.523 255 D N -0.743 119.680 120.400 0.039 0.000 2.183 255 D HA 0.067 4.709 4.640 0.003 0.000 0.205 255 D C 1.853 178.070 176.300 -0.139 0.000 0.962 255 D CA 1.119 55.098 54.000 -0.036 0.000 0.849 255 D CB -0.128 40.750 40.800 0.130 0.000 0.978 255 D HN 0.986 nan 8.370 nan 0.000 0.488 256 G N 1.334 110.146 108.800 0.019 0.000 2.793 256 G HA2 -0.339 3.622 3.960 0.003 0.000 0.334 256 G HA3 -0.339 3.622 3.960 0.003 0.000 0.334 256 G C -0.295 174.551 174.900 -0.090 0.000 1.186 256 G CA 0.888 46.004 45.100 0.026 0.000 0.960 256 G HN 0.370 nan 8.290 nan 0.000 0.562 257 Y N 0.382 120.420 120.300 -0.437 0.000 2.387 257 Y HA 0.757 5.309 4.550 0.003 0.000 0.330 257 Y C 0.378 175.639 175.900 -1.066 0.000 1.133 257 Y CA -0.743 57.004 58.100 -0.589 0.000 1.152 257 Y CB 1.441 39.604 38.460 -0.495 0.000 1.215 257 Y HN 0.501 nan 8.280 nan 0.000 0.466 258 Y N -0.763 118.755 120.300 -1.304 0.000 2.833 258 Y HA 0.670 5.221 4.550 0.003 0.000 0.319 258 Y C 0.084 175.372 175.900 -1.021 0.000 1.254 258 Y CA -1.544 55.848 58.100 -1.180 0.000 1.138 258 Y CB 1.040 38.642 38.460 -1.429 0.000 1.352 258 Y HN 0.479 nan 8.280 nan 0.000 0.546 259 A N 0.259 122.805 122.820 -0.457 0.000 2.965 259 A HA 0.193 4.515 4.320 0.003 0.000 0.304 259 A C 0.637 178.262 177.584 0.067 0.000 1.214 259 A CA -0.683 51.329 52.037 -0.042 0.000 0.977 259 A CB -0.954 18.146 19.000 0.167 0.000 1.127 259 A HN 0.829 nan 8.150 nan 0.000 0.572 260 W N 0.596 121.959 121.300 0.105 0.000 2.284 260 W HA -0.253 4.409 4.660 0.003 0.000 0.337 260 W C 0.864 177.386 176.519 0.006 0.000 1.322 260 W CA 2.007 59.374 57.345 0.037 0.000 1.245 260 W CB -1.029 28.452 29.460 0.035 0.000 1.141 260 W HN 0.480 nan 8.180 nan 0.000 0.465 261 D N -0.425 120.182 120.400 0.344 0.000 2.269 261 D HA -0.007 4.635 4.640 0.003 0.000 0.208 261 D C 2.200 178.559 176.300 0.098 0.000 0.963 261 D CA 1.506 55.603 54.000 0.161 0.000 0.864 261 D CB -0.683 40.191 40.800 0.124 0.000 0.936 261 D HN 0.074 nan 8.370 nan 0.000 0.505 262 A N 0.825 123.760 122.820 0.191 0.000 1.872 262 A HA -0.049 4.272 4.320 0.003 0.000 0.214 262 A C 2.175 179.789 177.584 0.050 0.000 1.187 262 A CA 0.494 52.678 52.037 0.245 0.000 0.614 262 A CB -0.688 18.677 19.000 0.608 0.000 0.826 262 A HN 0.211 nan 8.150 nan 0.000 0.442 263 L N -0.145 120.882 121.223 -0.327 0.000 2.046 263 L HA -0.170 4.172 4.340 0.003 0.000 0.208 263 L C 2.594 179.082 176.870 -0.636 0.000 1.077 263 L CA 2.272 56.685 54.840 -0.711 0.000 0.747 263 L CB -0.787 40.903 42.059 -0.616 0.000 0.896 263 L HN 0.421 nan 8.230 nan 0.000 0.432 264 T N -0.035 114.169 114.554 -0.584 0.000 2.684 264 T HA -0.174 4.178 4.350 0.003 0.000 0.267 264 T C 1.835 176.340 174.700 -0.325 0.000 1.036 264 T CA 1.420 63.092 62.100 -0.713 0.000 1.148 264 T CB -0.271 68.437 68.868 -0.266 0.000 0.863 264 T HN 0.516 nan 8.240 nan 0.000 0.436 265 A N 1.170 123.913 122.820 -0.128 0.000 2.014 265 A HA 0.329 4.651 4.320 0.003 0.000 0.218 265 A C 2.610 180.205 177.584 0.018 0.000 1.163 265 A CA 1.475 53.498 52.037 -0.024 0.000 0.652 265 A CB -0.908 18.092 19.000 0.000 0.000 0.808 265 A HN 0.491 nan 8.150 nan 0.000 0.449 266 A N -1.297 121.547 122.820 0.040 0.000 1.940 266 A HA -0.157 4.165 4.320 0.003 0.000 0.219 266 A C 2.088 179.752 177.584 0.133 0.000 1.176 266 A CA 1.653 53.775 52.037 0.141 0.000 0.631 266 A CB -0.770 18.415 19.000 0.308 0.000 0.814 266 A HN 0.709 nan 8.150 nan 0.000 0.446 267 Y N 0.480 120.751 120.300 -0.048 0.000 2.242 267 Y HA -0.151 4.401 4.550 0.003 0.000 0.291 267 Y C 2.310 178.255 175.900 0.075 0.000 1.137 267 Y CA 1.763 59.901 58.100 0.063 0.000 1.181 267 Y CB -0.185 38.330 38.460 0.093 0.000 0.989 267 Y HN 0.075 nan 8.280 nan 0.000 0.527 268 V N -1.108 118.866 119.914 0.100 0.000 2.407 268 V HA -0.304 3.818 4.120 0.003 0.000 0.248 268 V C 2.286 178.358 176.094 -0.037 0.000 1.055 268 V CA 1.690 64.009 62.300 0.032 0.000 1.049 268 V CB -0.823 31.031 31.823 0.052 0.000 0.662 268 V HN 0.321 nan 8.190 nan 0.000 0.455 269 V N -0.643 119.265 119.914 -0.011 0.000 2.307 269 V HA -0.079 4.043 4.120 0.003 0.000 0.245 269 V C 0.820 176.905 176.094 -0.016 0.000 1.045 269 V CA 1.823 64.119 62.300 -0.007 0.000 1.024 269 V CB -0.158 31.675 31.823 0.017 0.000 0.651 269 V HN 0.624 nan 8.190 nan 0.000 0.449 270 D N -1.342 119.051 120.400 -0.012 0.000 2.613 270 D HA 0.141 4.783 4.640 0.003 0.000 0.230 270 D C 0.863 177.080 176.300 -0.138 0.000 1.365 270 D CA -0.374 53.625 54.000 -0.001 0.000 0.976 270 D CB 1.501 42.437 40.800 0.225 0.000 1.415 270 D HN 0.400 nan 8.370 nan 0.000 0.589 271 Q N 1.680 121.250 119.800 -0.383 0.000 2.515 271 Q HA -0.144 4.198 4.340 0.003 0.000 0.215 271 Q C 1.381 177.306 176.000 -0.125 0.000 0.983 271 Q CA 1.343 56.752 55.803 -0.657 0.000 0.905 271 Q CB -0.415 28.010 28.738 -0.522 0.000 0.961 271 Q HN 0.347 nan 8.270 nan 0.000 0.503 272 K N 1.030 121.380 120.400 -0.084 0.000 2.362 272 K HA 0.005 4.327 4.320 0.003 0.000 0.200 272 K C 1.942 178.504 176.600 -0.063 0.000 1.046 272 K CA 1.191 57.379 56.287 -0.165 0.000 0.952 272 K CB -0.874 31.344 32.500 -0.470 0.000 0.753 272 K HN 0.227 nan 8.250 nan 0.000 0.466 273 V N -0.167 119.881 119.914 0.223 0.000 2.380 273 V HA 0.030 4.151 4.120 0.003 0.000 0.251 273 V C 1.295 177.615 176.094 0.377 0.000 1.063 273 V CA 1.617 64.174 62.300 0.429 0.000 1.055 273 V CB -0.542 31.595 31.823 0.524 0.000 0.657 273 V HN 0.867 nan 8.190 nan 0.000 0.455 274 A N -1.410 121.663 122.820 0.423 0.000 2.608 274 A HA 0.554 4.876 4.320 0.003 0.000 0.292 274 A C -0.829 176.873 177.584 0.197 0.000 1.066 274 A CA -0.727 51.467 52.037 0.262 0.000 0.676 274 A CB 0.820 19.946 19.000 0.210 0.000 1.277 274 A HN 0.311 nan 8.150 nan 0.000 0.413 275 N N -0.802 117.944 118.700 0.077 0.000 2.493 275 N HA 0.591 5.333 4.740 0.003 0.000 0.275 275 N C -0.461 175.047 175.510 -0.004 0.000 1.186 275 N CA -0.398 52.683 53.050 0.051 0.000 0.978 275 N CB 1.791 40.294 38.487 0.027 0.000 1.184 275 N HN 0.749 nan 8.380 nan 0.000 0.487 276 V N -1.667 118.262 119.914 0.025 0.000 2.823 276 V HA 0.597 4.719 4.120 0.003 0.000 0.312 276 V C -1.270 174.890 176.094 0.111 0.000 1.072 276 V CA -0.873 61.442 62.300 0.025 0.000 0.937 276 V CB 2.095 33.958 31.823 0.067 0.000 1.013 276 V HN 0.472 nan 8.190 nan 0.000 0.430 277 D N 3.916 124.358 120.400 0.071 0.000 2.502 277 D HA 0.565 5.207 4.640 0.003 0.000 0.249 277 D C -2.839 173.441 176.300 -0.033 0.000 1.092 277 D CA -1.285 52.741 54.000 0.043 0.000 0.839 277 D CB 2.544 43.332 40.800 -0.019 0.000 1.264 277 D HN 0.582 nan 8.370 nan 0.000 0.511 278 P HA 0.143 nan 4.420 nan 0.000 0.276 278 P C -0.837 176.319 177.300 -0.240 0.000 1.243 278 P CA -0.274 62.578 63.100 -0.413 0.000 0.768 278 P CB 0.916 32.391 31.700 -0.376 0.000 0.856 279 V N 5.720 125.490 119.914 -0.240 0.000 2.733 279 V HA 0.342 4.463 4.120 0.003 0.000 0.306 279 V C -2.415 173.625 176.094 -0.091 0.000 1.084 279 V CA -2.070 60.145 62.300 -0.140 0.000 0.905 279 V CB 2.679 34.427 31.823 -0.125 0.000 1.010 279 V HN 0.457 nan 8.190 nan 0.000 0.424 280 P HA 0.350 nan 4.420 nan 0.000 0.280 280 P C -1.008 176.254 177.300 -0.063 0.000 1.300 280 P CA -0.015 63.127 63.100 0.070 0.000 0.785 280 P CB 0.810 32.532 31.700 0.036 0.000 0.874 281 I N 3.568 124.185 120.570 0.079 0.000 2.354 281 I HA 0.368 4.540 4.170 0.003 0.000 0.292 281 I C 0.435 176.547 176.117 -0.009 0.000 0.989 281 I CA -0.192 61.044 61.300 -0.106 0.000 1.188 281 I CB 1.571 39.357 38.000 -0.357 0.000 1.342 281 I HN 0.289 nan 8.210 nan 0.000 0.457 282 D N 5.005 125.296 120.400 -0.181 0.000 2.419 282 D HA 0.609 5.251 4.640 0.003 0.000 0.234 282 D C -1.177 175.068 176.300 -0.092 0.000 1.014 282 D CA -0.323 53.633 54.000 -0.073 0.000 0.919 282 D CB 2.557 43.235 40.800 -0.204 0.000 1.366 282 D HN 0.123 nan 8.370 nan 0.000 0.490 283 V N 1.837 121.750 119.914 -0.002 0.000 2.555 283 V HA 0.343 4.464 4.120 0.003 0.000 0.302 283 V C -0.096 175.991 176.094 -0.012 0.000 1.038 283 V CA -0.966 61.327 62.300 -0.011 0.000 0.887 283 V CB 1.897 33.764 31.823 0.073 0.000 0.991 283 V HN 0.446 nan 8.190 nan 0.000 0.434 284 V N 5.772 125.666 119.914 -0.033 0.000 2.415 284 V HA 0.078 4.199 4.120 0.003 0.000 0.267 284 V C 1.029 177.112 176.094 -0.019 0.000 1.042 284 V CA 0.552 62.834 62.300 -0.031 0.000 1.000 284 V CB 1.143 32.941 31.823 -0.043 0.000 1.015 284 V HN 0.854 nan 8.190 nan 0.000 0.478 285 V N 0.663 120.567 119.914 -0.017 0.000 3.431 285 V HA 0.260 4.381 4.120 0.003 0.000 0.253 285 V C 0.686 176.759 176.094 -0.035 0.000 1.184 285 V CA 0.091 62.377 62.300 -0.024 0.000 1.104 285 V CB 0.018 31.834 31.823 -0.012 0.000 0.799 285 V HN 0.656 nan 8.190 nan 0.000 0.462 286 D N 2.560 122.943 120.400 -0.029 0.000 2.423 286 D HA 0.157 4.799 4.640 0.003 0.000 0.238 286 D C 0.289 176.570 176.300 -0.033 0.000 1.142 286 D CA 0.124 54.105 54.000 -0.030 0.000 0.884 286 D CB 0.710 41.494 40.800 -0.026 0.000 1.199 286 D HN 0.248 nan 8.370 nan 0.000 0.438 287 K N 2.860 123.239 120.400 -0.034 0.000 2.408 287 K HA 0.050 4.372 4.320 0.003 0.000 0.231 287 K C 0.310 176.897 176.600 -0.021 0.000 1.261 287 K CA 0.078 56.346 56.287 -0.032 0.000 1.193 287 K CB -0.376 32.102 32.500 -0.036 0.000 1.431 287 K HN 0.387 nan 8.250 nan 0.000 0.243 288 Q N 0.173 119.962 119.800 -0.019 0.000 2.333 288 Q HA 0.272 4.614 4.340 0.003 0.000 0.266 288 Q C -1.729 174.260 176.000 -0.018 0.000 1.053 288 Q CA -2.189 53.602 55.803 -0.020 0.000 0.890 288 Q CB 0.842 29.565 28.738 -0.026 0.000 1.337 288 Q HN -0.070 nan 8.270 nan 0.000 0.474 289 P HA -0.157 nan 4.420 nan 0.000 0.218 289 P C 0.331 177.592 177.300 -0.064 0.000 1.148 289 P CA 1.291 64.368 63.100 -0.039 0.000 0.822 289 P CB 0.124 31.803 31.700 -0.034 0.000 0.784 290 N N -0.671 117.994 118.700 -0.059 0.000 2.295 290 N HA -0.028 4.714 4.740 0.003 0.000 0.221 290 N C 0.107 175.583 175.510 -0.057 0.000 1.129 290 N CA -0.077 52.926 53.050 -0.079 0.000 0.836 290 N CB -0.779 37.665 38.487 -0.072 0.000 1.040 290 N HN 0.190 nan 8.380 nan 0.000 0.494 291 E N 0.412 120.602 120.200 -0.015 0.000 2.529 291 E HA 0.175 4.527 4.350 0.003 0.000 0.259 291 E C 0.742 177.388 176.600 0.077 0.000 0.966 291 E CA 1.106 57.522 56.400 0.027 0.000 0.937 291 E CB -0.083 29.654 29.700 0.061 0.000 0.923 291 E HN 0.490 nan 8.360 nan 0.000 0.468 292 G N 2.420 111.240 108.800 0.033 0.000 2.176 292 G HA2 -0.301 3.660 3.960 0.003 0.000 0.253 292 G HA3 -0.301 3.660 3.960 0.003 0.000 0.253 292 G C 0.243 175.128 174.900 -0.023 0.000 0.979 292 G CA 0.071 45.198 45.100 0.044 0.000 0.641 292 G HN 0.885 nan 8.290 nan 0.000 0.530 293 A N 0.753 123.536 122.820 -0.062 0.000 2.425 293 A HA 0.653 4.975 4.320 0.003 0.000 0.249 293 A C 0.913 178.428 177.584 -0.115 0.000 1.084 293 A CA 1.122 53.098 52.037 -0.101 0.000 0.781 293 A CB 0.223 19.160 19.000 -0.105 0.000 1.019 293 A HN 1.671 nan 8.150 nan 0.000 0.490 294 T N 0.383 114.844 114.554 -0.156 0.000 2.738 294 T HA 0.524 4.876 4.350 0.003 0.000 0.298 294 T C -0.049 174.525 174.700 -0.211 0.000 0.962 294 T CA -0.170 61.788 62.100 -0.237 0.000 0.972 294 T CB -0.070 68.595 68.868 -0.338 0.000 0.928 294 T HN 1.461 nan 8.240 nan 0.000 0.474 295 V N 1.257 121.052 119.914 -0.198 0.000 2.919 295 V HA 0.683 4.804 4.120 0.003 0.000 0.316 295 V C 0.005 175.979 176.094 -0.200 0.000 1.077 295 V CA -1.770 60.425 62.300 -0.174 0.000 0.977 295 V CB 1.393 33.132 31.823 -0.140 0.000 1.039 295 V HN 0.829 nan 8.190 nan 0.000 0.441 296 R N 1.458 121.853 120.500 -0.175 0.000 2.401 296 R HA 0.461 4.803 4.340 0.003 0.000 0.299 296 R C 0.193 176.366 176.300 -0.212 0.000 1.064 296 R CA 0.214 56.206 56.100 -0.181 0.000 1.000 296 R CB 0.880 31.098 30.300 -0.136 0.000 0.973 296 R HN 0.959 nan 8.270 nan 0.000 0.438 297 T N 0.260 114.633 114.554 -0.303 0.000 2.925 297 T HA 0.127 4.479 4.350 0.003 0.000 0.285 297 T C 0.349 174.894 174.700 -0.259 0.000 1.021 297 T CA -0.733 61.155 62.100 -0.353 0.000 1.042 297 T CB 1.352 69.810 68.868 -0.682 0.000 1.037 297 T HN 0.543 nan 8.240 nan 0.000 0.481 298 D N 1.666 121.955 120.400 -0.185 0.000 2.354 298 D HA 0.368 5.010 4.640 0.003 0.000 0.209 298 D C 0.850 177.105 176.300 -0.074 0.000 1.015 298 D CA 0.137 54.072 54.000 -0.109 0.000 0.867 298 D CB 0.101 40.854 40.800 -0.078 0.000 0.933 298 D HN 0.782 nan 8.370 nan 0.000 0.520 299 A N 1.032 123.796 122.820 -0.093 0.000 2.587 299 A HA -0.036 4.285 4.320 0.003 0.000 0.233 299 A C 0.534 178.162 177.584 0.073 0.000 1.049 299 A CA 0.368 52.413 52.037 0.013 0.000 0.754 299 A CB 0.215 19.271 19.000 0.094 0.000 0.977 299 A HN 0.122 nan 8.150 nan 0.000 0.509 300 E N 1.337 121.577 120.200 0.068 0.000 2.366 300 E HA 0.065 4.417 4.350 0.003 0.000 0.266 300 E C 0.054 176.705 176.600 0.085 0.000 1.051 300 E CA -0.316 56.121 56.400 0.061 0.000 0.884 300 E CB 0.341 30.062 29.700 0.035 0.000 1.006 300 E HN 0.725 nan 8.360 nan 0.000 0.417 301 N N 0.894 119.634 118.700 0.066 0.000 2.708 301 N HA -0.270 4.471 4.740 0.003 0.000 0.251 301 N C -0.758 174.786 175.510 0.057 0.000 1.123 301 N CA 0.856 53.935 53.050 0.048 0.000 0.739 301 N CB -1.539 36.963 38.487 0.025 0.000 1.113 301 N HN 0.493 nan 8.380 nan 0.000 0.561 302 Y N 2.010 122.304 120.300 -0.009 0.000 2.496 302 Y HA 0.222 4.774 4.550 0.003 0.000 0.334 302 Y C -1.598 174.295 175.900 -0.011 0.000 1.080 302 Y CA -1.363 56.732 58.100 -0.007 0.000 1.355 302 Y CB 0.608 39.060 38.460 -0.014 0.000 1.193 302 Y HN 0.006 nan 8.280 nan 0.000 0.523 303 P HA -0.006 nan 4.420 nan 0.000 0.264 303 P C -0.906 176.376 177.300 -0.030 0.000 1.183 303 P CA 0.348 63.342 63.100 -0.178 0.000 0.763 303 P CB 0.440 31.991 31.700 -0.250 0.000 0.807 304 L N 2.413 123.608 121.223 -0.047 0.000 2.375 304 L HA 0.399 4.741 4.340 0.003 0.000 0.271 304 L C 0.712 177.468 176.870 -0.190 0.000 1.107 304 L CA -0.060 54.699 54.840 -0.136 0.000 0.806 304 L CB 0.894 42.777 42.059 -0.294 0.000 1.146 304 L HN 0.308 nan 8.230 nan 0.000 0.447 305 T N 1.689 116.125 114.554 -0.197 0.000 2.841 305 T HA 0.484 4.836 4.350 0.003 0.000 0.283 305 T C -0.629 173.907 174.700 -0.273 0.000 1.000 305 T CA -0.325 61.733 62.100 -0.070 0.000 0.977 305 T CB 0.790 69.777 68.868 0.198 0.000 0.979 305 T HN 0.087 nan 8.240 nan 0.000 0.446 306 F N 2.464 122.436 119.950 0.037 0.000 2.375 306 F HA 0.376 4.905 4.527 0.003 0.000 0.362 306 F C 0.416 176.157 175.800 -0.097 0.000 1.129 306 F CA -0.843 57.141 58.000 -0.026 0.000 1.154 306 F CB 0.441 39.426 39.000 -0.024 0.000 1.205 306 F HN 0.165 nan 8.300 nan 0.000 0.513 307 V N 3.975 123.875 119.914 -0.023 0.000 2.488 307 V HA 0.436 4.558 4.120 0.003 0.000 0.277 307 V C 0.621 176.576 176.094 -0.231 0.000 1.046 307 V CA -1.021 61.203 62.300 -0.127 0.000 0.986 307 V CB 0.766 32.520 31.823 -0.115 0.000 0.989 307 V HN 0.837 nan 8.190 nan 0.000 0.475 308 A N 7.373 129.903 122.820 -0.483 0.000 2.511 308 A HA 0.551 4.873 4.320 0.003 0.000 0.242 308 A C 0.285 177.671 177.584 -0.329 0.000 1.069 308 A CA -0.071 51.578 52.037 -0.647 0.000 0.763 308 A CB 0.076 18.149 19.000 -1.546 0.000 1.001 308 A HN 0.744 nan 8.150 nan 0.000 0.498 309 R N 1.450 121.831 120.500 -0.198 0.000 2.725 309 R HA 0.319 4.660 4.340 0.003 0.000 0.277 309 R C -0.520 175.756 176.300 -0.040 0.000 0.987 309 R CA -0.823 55.219 56.100 -0.096 0.000 0.901 309 R CB 0.845 31.108 30.300 -0.062 0.000 1.207 309 R HN 0.951 nan 8.270 nan 0.000 0.463 310 N N 1.424 120.115 118.700 -0.015 0.000 2.669 310 N HA -0.158 4.584 4.740 0.003 0.000 0.266 310 N C -2.230 173.310 175.510 0.049 0.000 1.024 310 N CA -0.066 52.994 53.050 0.017 0.000 0.766 310 N CB -0.712 37.783 38.487 0.014 0.000 0.898 310 N HN 0.385 nan 8.380 nan 0.000 0.548 311 P HA -0.009 nan 4.420 nan 0.000 0.269 311 P C -0.309 177.077 177.300 0.144 0.000 1.215 311 P CA 0.404 63.589 63.100 0.143 0.000 0.780 311 P CB 0.686 32.492 31.700 0.176 0.000 0.898 312 E N 1.267 121.584 120.200 0.195 0.000 1.865 312 E HA 0.192 4.544 4.350 0.003 0.000 0.269 312 E C 1.212 177.981 176.600 0.282 0.000 1.177 312 E CA -0.228 56.299 56.400 0.211 0.000 0.932 312 E CB 0.576 30.404 29.700 0.214 0.000 1.066 312 E HN 0.417 nan 8.360 nan 0.000 0.405 313 A N 3.097 126.039 122.820 0.203 0.000 1.877 313 A HA -0.201 4.121 4.320 0.003 0.000 0.216 313 A C 2.154 179.865 177.584 0.211 0.000 1.186 313 A CA 1.384 53.548 52.037 0.210 0.000 0.620 313 A CB -0.047 19.025 19.000 0.120 0.000 0.822 313 A HN 0.429 nan 8.150 nan 0.000 0.443 314 E N -1.291 119.005 120.200 0.161 0.000 2.077 314 E HA -0.167 4.184 4.350 0.003 0.000 0.193 314 E C 1.812 178.503 176.600 0.152 0.000 0.989 314 E CA 1.116 57.588 56.400 0.119 0.000 0.800 314 E CB -0.742 29.022 29.700 0.107 0.000 0.746 314 E HN 0.731 nan 8.360 nan 0.000 0.452 315 F N 0.539 120.544 119.950 0.092 0.000 2.095 315 F HA -0.127 4.402 4.527 0.003 0.000 0.298 315 F C 1.984 177.858 175.800 0.122 0.000 1.104 315 F CA 1.614 59.671 58.000 0.095 0.000 1.232 315 F CB -0.530 38.536 39.000 0.110 0.000 0.987 315 F HN 0.222 nan 8.300 nan 0.000 0.475 316 F N 0.684 120.655 119.950 0.036 0.000 2.075 316 F HA -0.170 4.359 4.527 0.003 0.000 0.297 316 F C 1.964 177.729 175.800 -0.059 0.000 1.113 316 F CA 1.812 59.790 58.000 -0.037 0.000 1.218 316 F CB -0.899 38.145 39.000 0.073 0.000 0.984 316 F HN -0.034 nan 8.300 nan 0.000 0.472 317 L N 0.230 121.229 121.223 -0.375 0.000 2.042 317 L HA -0.249 4.093 4.340 0.003 0.000 0.210 317 L C 2.255 179.006 176.870 -0.199 0.000 1.076 317 L CA 1.988 56.543 54.840 -0.476 0.000 0.749 317 L CB -0.976 40.827 42.059 -0.426 0.000 0.893 317 L HN 0.225 nan 8.230 nan 0.000 0.432 318 D N -0.108 120.190 120.400 -0.169 0.000 2.144 318 D HA -0.253 4.389 4.640 0.003 0.000 0.200 318 D C 2.312 178.467 176.300 -0.242 0.000 0.978 318 D CA 1.121 55.028 54.000 -0.155 0.000 0.833 318 D CB 0.021 40.743 40.800 -0.130 0.000 0.961 318 D HN 0.184 nan 8.370 nan 0.000 0.470 319 M N -0.440 118.939 119.600 -0.368 0.000 2.117 319 M HA -0.136 4.346 4.480 0.003 0.000 0.262 319 M C 1.857 178.012 176.300 -0.242 0.000 1.065 319 M CA 1.114 56.205 55.300 -0.349 0.000 1.114 319 M CB -0.088 32.265 32.600 -0.413 0.000 1.361 319 M HN 0.222 nan 8.290 nan 0.000 0.408 320 L N 0.878 121.933 121.223 -0.279 0.000 2.027 320 L HA -0.122 4.220 4.340 0.003 0.000 0.206 320 L C 2.060 178.909 176.870 -0.034 0.000 1.074 320 L CA 1.748 56.497 54.840 -0.151 0.000 0.745 320 L CB -0.820 41.133 42.059 -0.177 0.000 0.898 320 L HN 0.358 nan 8.230 nan 0.000 0.433 321 L N -0.588 120.585 121.223 -0.082 0.000 2.042 321 L HA -0.240 4.102 4.340 0.003 0.000 0.210 321 L C 2.853 179.586 176.870 -0.229 0.000 1.076 321 L CA 1.740 56.425 54.840 -0.259 0.000 0.749 321 L CB -0.452 41.392 42.059 -0.358 0.000 0.893 321 L HN 0.366 nan 8.230 nan 0.000 0.432 322 R N -0.396 119.984 120.500 -0.200 0.000 2.066 322 R HA -0.139 4.202 4.340 0.003 0.000 0.232 322 R C 2.334 178.517 176.300 -0.195 0.000 1.131 322 R CA 1.781 57.758 56.100 -0.205 0.000 0.955 322 R CB -0.157 30.040 30.300 -0.172 0.000 0.851 322 R HN 0.188 nan 8.270 nan 0.000 0.432 323 S N 0.568 116.179 115.700 -0.149 0.000 2.400 323 S HA -0.121 4.351 4.470 0.003 0.000 0.232 323 S C 1.811 176.340 174.600 -0.117 0.000 1.025 323 S CA 1.147 59.276 58.200 -0.118 0.000 0.993 323 S CB -0.119 63.026 63.200 -0.091 0.000 0.808 323 S HN 0.569 nan 8.310 nan 0.000 0.478 324 A N 1.096 123.852 122.820 -0.106 0.000 2.209 324 A HA 0.068 4.390 4.320 0.003 0.000 0.212 324 A C 1.764 179.227 177.584 -0.200 0.000 1.158 324 A CA 0.464 52.459 52.037 -0.069 0.000 0.742 324 A CB -0.172 18.897 19.000 0.114 0.000 0.790 324 A HN 0.377 nan 8.150 nan 0.000 0.472 325 R N -0.658 119.593 120.500 -0.416 0.000 2.466 325 R HA 0.276 4.618 4.340 0.003 0.000 0.279 325 R C 1.346 177.327 176.300 -0.531 0.000 0.976 325 R CA 0.487 55.990 56.100 -0.994 0.000 1.081 325 R CB 0.096 29.672 30.300 -1.206 0.000 1.215 325 R HN 0.392 nan 8.270 nan 0.000 0.546 326 A N 0.599 123.303 122.820 -0.193 0.000 2.235 326 A HA 0.063 4.385 4.320 0.003 0.000 0.208 326 A C 0.811 178.435 177.584 0.066 0.000 1.172 326 A CA 0.555 52.562 52.037 -0.050 0.000 0.786 326 A CB -0.482 18.495 19.000 -0.039 0.000 0.804 326 A HN 0.611 nan 8.150 nan 0.000 0.479 327 C N 0.000 119.399 119.300 0.165 0.000 2.653 327 C HA 0.000 4.462 4.460 0.003 0.000 0.325 327 C CA 0.000 59.156 59.018 0.229 0.000 1.963 327 C CB 0.000 27.800 27.740 0.100 0.000 2.134 327 C HN 0.000 nan 8.230 nan 0.000 0.568